#------------------------------------------------------------------------------
#$Date: 2019-08-29 07:13:12 +0300 (Thu, 29 Aug 2019) $
#$Revision: 217821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021756.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021756
loop_
_publ_author_name
'Meundaeng, Natthaya'
'Prior, Timothy John'
'Rujiwatra, Apinpus'
_publ_section_title
;
Crystal structures and Hirshfeld surface analysis of transition-metal
complexes of 1,3-azolecarboxylic acids
;
_journal_coeditor_code FN3320
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619011525
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Cd (C4 H2 NO2 S)2 (H2 O)2]'
_chemical_formula_moiety 'C8 H8 Cd N2 O6 S2'
_chemical_formula_sum 'C8 H8 Cd N2 O6 S2'
_chemical_formula_weight 404.68
_chemical_name_systematic
;
Diaquabis(thiazole-2-carboxylato-\k^2^N,O)cadmium(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_atom_sites_solution_hydrogens difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 109.281(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.0198(5)
_cell_length_b 19.052(2)
_cell_length_c 6.8982(7)
_cell_measurement_reflns_used 5602
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 29.6
_cell_measurement_theta_min 2.15
_cell_volume 622.72(11)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_reduction
;
SORTAV (Blessing, 1987, 1989)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Stoe IPDS2'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0319
_diffrn_reflns_av_unetI/netI 0.0255
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -25
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 4992
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.152
_diffrn_reflns_theta_min 2.138
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 2.112
_exptl_absorpt_correction_T_max 0.914
_exptl_absorpt_correction_T_min 0.850
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.158
_exptl_crystal_description block
_exptl_crystal_F_000 396
_exptl_crystal_size_max 0.400
_exptl_crystal_size_mid 0.270
_exptl_crystal_size_min 0.080
_refine_diff_density_max 0.885
_refine_diff_density_min -0.837
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.998
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 98
_refine_ls_number_reflns 1673
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.998
_refine_ls_R_factor_all 0.0225
_refine_ls_R_factor_gt 0.0191
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0462
_refine_ls_wR_factor_ref 0.0469
_reflns_number_gt 1458
_reflns_number_total 1673
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file fn3320sup1.cif
_cod_data_source_block Cd-2tza
_cod_original_cell_volume 622.71(11)
_cod_database_code 2021756
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.485
_shelx_estimated_absorpt_t_max 0.849
_shelx_hkl_file
;
-6 -12 2 483.63 12.53
-6 -12 2 488.95 13.89
-6 -12 3 -5.14 12.73
-6 -12 3 8.61 8.09
-6 -12 4 302.29 12.48
-6 -11 1 203.98 10.94
-6 -11 1 212.65 13.34
-6 -11 2 2.01 10.92
-6 -11 2 1.25 7.71
-6 -11 3 192.80 11.03
-6 -11 3 211.80 12.05
-6 -11 4 20.36 8.04
-6 -10 1 72.48 10.77
-6 -10 1 77.63 11.14
-6 -10 2 149.18 10.19
-6 -10 2 149.97 12.15
-6 -10 3 -1.10 7.37
-6 -10 3 -2.03 8.71
-6 -10 4 528.21 12.01
-6 -10 5 29.14 10.74
-6 -9 1 386.04 11.84
-6 -9 1 401.76 12.96
-6 -9 2 22.28 9.92
-6 -9 2 14.02 11.27
-6 -9 3 396.74 10.04
-6 -9 3 447.28 12.19
-6 -9 4 -1.53 10.10
-6 -9 5 0.37 10.45
-6 -8 1 13.92 9.23
-6 -8 1 7.71 10.38
-6 -8 2 544.36 11.24
-6 -8 2 601.45 15.65
-6 -8 3 28.30 9.61
-6 -8 4 240.35 11.09
-6 -8 5 14.45 10.25
-6 -8 6 336.51 12.34
-6 -7 1 47.48 9.94
-6 -7 1 48.02 11.23
-6 -7 2 12.76 10.92
-6 -7 2 16.02 8.61
-6 -7 3 382.34 11.75
-6 -7 4 40.65 9.79
-6 -7 5 801.41 16.90
-6 -7 6 16.59 10.73
-6 -6 1 118.94 7.66
-6 -6 1 115.55 11.06
-6 -6 2 367.98 11.89
-6 -6 2 421.95 13.27
-6 -6 3 313.95 10.38
-6 -6 4 384.83 11.95
-6 -6 5 3.96 9.42
-6 -6 6 276.34 11.96
-6 -5 1 457.65 11.06
-6 -5 1 537.44 14.69
-6 -5 2 15.79 8.95
-6 -5 2 13.48 10.44
-6 -5 3 896.60 16.77
-6 -5 4 47.41 9.32
-6 -5 5 141.11 10.11
-6 -5 6 128.16 8.37
-6 -4 1 10.42 7.64
-6 -4 1 16.14 9.18
-6 -4 2 21.14 9.56
-6 -4 2 20.67 8.40
-6 -4 3 4.45 8.28
-6 -4 4 628.69 14.36
-6 -4 5 59.65 8.95
-6 -4 6 445.04 11.33
-6 -3 1 184.40 11.30
-6 -3 1 190.35 10.34
-6 -3 2 0.44 8.40
-6 -3 2 -1.61 7.63
-6 -3 3 319.71 10.81
-6 -3 3 333.68 10.78
-6 -3 4 31.53 9.09
-6 -3 5 963.65 18.42
-6 -3 6 1.90 10.34
-6 -2 1 19.40 9.52
-6 -2 1 37.64 8.26
-6 -2 2 685.78 15.50
-6 -2 2 683.87 15.88
-6 -2 3 18.96 9.89
-6 -2 3 12.77 9.03
-6 -2 4 440.96 10.57
-6 -2 5 34.39 9.60
-6 -2 6 103.99 8.34
-6 -1 1 802.52 22.29
-6 -1 1 739.78 15.05
-6 -1 2 21.91 7.11
-6 -1 2 25.38 8.96
-6 -1 3 276.02 10.29
-6 -1 3 286.15 12.13
-6 -1 4 185.80 9.97
-6 -1 5 140.70 7.75
-6 -1 6 215.47 11.53
-6 -1 7 326.45 12.16
-6 0 1 1.97 7.36
-6 0 1 3.34 9.30
-6 0 2 312.75 11.34
-6 0 2 307.61 11.93
-6 0 3 0.42 9.41
-6 0 3 2.12 6.37
-6 0 4 586.46 13.63
-6 0 5 8.54 9.62
-6 0 6 674.73 14.99
-6 0 7 1.04 11.00
-6 1 0 74.49 10.60
-6 1 0 73.61 9.76
-6 1 1 750.62 15.07
-6 1 1 723.17 15.78
-6 1 2 27.29 6.71
-6 1 2 22.03 9.98
-6 1 3 270.77 10.24
-6 1 3 291.71 11.48
-6 1 4 195.46 10.16
-6 1 5 163.68 9.63
-6 1 6 228.18 11.00
-6 1 7 319.65 11.60
-6 2 0 203.38 11.57
-6 2 0 198.04 10.97
-6 2 1 27.24 7.03
-6 2 1 28.41 9.31
-6 2 2 646.64 14.03
-6 2 2 667.74 14.93
-6 2 3 20.87 10.27
-6 2 3 15.97 6.82
-6 2 4 481.37 12.70
-6 2 5 33.36 7.36
-6 2 6 128.64 10.78
-6 2 7 39.05 8.75
-6 3 0 81.30 11.24
-6 3 0 93.02 11.03
-6 3 1 170.37 10.46
-6 3 1 190.40 10.36
-6 3 2 -1.32 8.42
-6 3 2 5.93 7.21
-6 3 3 363.11 12.78
-6 3 3 345.80 11.42
-6 3 4 27.57 8.57
-6 3 5 952.34 16.64
-6 3 6 5.07 10.25
-6 4 0 468.53 12.21
-6 4 0 472.19 15.05
-6 4 1 7.83 8.93
-6 4 1 12.37 7.49
-6 4 2 16.41 9.71
-6 4 2 22.15 9.11
-6 4 3 -0.26 8.89
-6 4 3 -0.06 9.86
-6 4 4 636.35 14.78
-6 4 5 53.53 9.23
-6 4 6 471.12 12.75
-6 5 0 2.32 10.06
-6 5 0 4.58 9.87
-6 5 1 481.85 14.04
-6 5 1 507.21 13.72
-6 5 2 19.97 10.72
-6 5 2 9.91 8.47
-6 5 3 963.35 17.80
-6 5 3 987.91 20.63
-6 5 4 47.15 8.60
-6 5 5 146.77 10.39
-6 5 6 136.58 8.60
-6 6 0 373.12 13.65
-6 6 0 402.45 12.63
-6 6 1 119.29 9.68
-6 6 1 130.55 11.32
-6 6 2 374.76 11.28
-6 6 2 404.88 12.75
-6 6 3 343.95 11.80
-6 6 3 335.29 12.41
-6 6 4 430.30 15.21
-6 6 4 387.71 11.44
-6 6 5 0.46 10.25
-6 6 6 263.99 11.84
-6 7 0 33.69 9.91
-6 7 0 52.06 10.35
-6 7 1 60.71 7.78
-6 7 1 58.02 11.31
-6 7 2 19.94 9.76
-6 7 2 20.45 10.26
-6 7 3 410.95 14.24
-6 7 3 413.42 12.29
-6 7 4 49.03 10.55
-6 7 4 50.08 10.07
-6 7 5 857.20 16.52
-6 7 6 19.20 10.23
-6 8 0 378.22 13.73
-6 8 0 370.73 14.39
-6 8 1 9.53 11.29
-6 8 1 5.29 9.58
-6 8 2 653.55 15.32
-6 8 2 600.07 17.05
-6 8 3 31.57 9.90
-6 8 3 23.45 10.21
-6 8 4 268.36 11.35
-6 8 4 272.75 13.17
-6 8 5 19.82 10.05
-6 8 6 360.95 12.77
-6 9 0 35.27 11.30
-6 9 0 38.30 12.02
-6 9 1 432.57 13.48
-6 9 1 431.75 14.73
-6 9 2 20.59 11.09
-6 9 2 25.23 9.50
-6 9 3 472.79 15.41
-6 9 3 439.66 13.65
-6 9 4 6.24 11.15
-6 9 4 5.98 10.63
-6 9 5 4.29 9.59
-6 10 0 314.06 13.26
-6 10 1 76.44 11.74
-6 10 1 84.95 11.05
-6 10 2 161.39 11.94
-6 10 2 162.17 13.49
-6 10 3 -0.94 10.35
-6 10 3 0.27 10.91
-6 10 4 600.02 15.37
-6 10 4 623.01 18.89
-6 10 5 33.57 11.05
-6 10 5 36.44 12.70
-6 11 1 214.23 13.03
-6 11 1 218.97 12.15
-6 11 2 2.39 13.47
-6 11 2 -2.18 10.99
-6 11 3 207.45 13.20
-6 11 3 204.53 13.55
-6 11 4 21.95 12.43
-6 11 4 23.47 11.03
-6 12 2 485.22 16.35
-6 12 2 482.49 18.17
-6 12 3 6.54 13.99
-6 12 3 4.74 11.39
-6 12 4 321.79 15.67
-6 12 4 350.01 17.23
-5 -17 1 139.07 11.78
-5 -17 1 130.10 10.30
-5 -17 2 351.09 11.78
-5 -17 2 342.71 12.29
-5 -17 3 4.84 7.89
-5 -17 4 335.64 11.87
-5 -16 1 491.09 13.91
-5 -16 1 539.96 14.18
-5 -16 2 -1.85 11.71
-5 -16 2 -0.24 9.01
-5 -16 3 286.44 11.01
-5 -16 4 41.39 9.40
-5 -16 5 332.13 9.89
-5 -15 1 54.35 9.83
-5 -15 1 53.55 10.15
-5 -15 2 620.76 13.35
-5 -15 2 548.68 11.12
-5 -15 3 48.54 8.54
-5 -15 4 277.82 11.61
-5 -15 5 28.71 10.58
-5 -14 1 114.27 10.97
-5 -14 1 119.55 9.03
-5 -14 2 4.06 10.79
-5 -14 2 10.37 8.48
-5 -14 3 1048.15 19.30
-5 -14 4 2.14 7.19
-5 -14 5 427.45 10.25
-5 -14 6 -5.65 8.30
-5 -13 1 1.92 7.44
-5 -13 1 5.92 6.69
-5 -13 2 444.45 13.17
-5 -13 2 458.49 11.75
-5 -13 3 65.47 9.43
-5 -13 4 415.79 13.06
-5 -13 5 362.26 10.91
-5 -13 6 404.11 11.27
-5 -12 1 553.14 12.45
-5 -12 1 637.29 14.57
-5 -12 2 52.62 10.05
-5 -12 2 43.69 6.45
-5 -12 3 65.12 6.49
-5 -12 4 26.71 8.32
-5 -12 5 364.78 11.26
-5 -12 6 74.93 10.55
-5 -11 1 347.05 10.88
-5 -11 1 349.07 11.85
-5 -11 2 782.95 14.41
-5 -11 2 837.24 16.41
-5 -11 3 1.58 8.58
-5 -11 4 632.44 12.61
-5 -11 5 7.57 8.35
-5 -11 6 121.45 10.68
-5 -11 7 44.10 11.40
-5 -10 1 466.07 10.37
-5 -10 1 506.76 11.15
-5 -10 2 79.17 6.26
-5 -10 3 735.64 13.15
-5 -10 4 1.04 8.31
-5 -10 5 473.84 10.19
-5 -10 6 42.17 9.98
-5 -10 7 363.23 12.60
-5 -9 1 1.30 6.83
-5 -9 1 1.29 7.93
-5 -9 2 484.27 12.29
-5 -9 3 1.09 5.83
-5 -9 4 109.48 8.63
-5 -9 5 19.66 6.22
-5 -9 6 1526.52 28.96
-5 -9 7 13.07 10.63
-5 -8 1 804.86 14.53
-5 -8 1 784.11 13.11
-5 -8 2 189.72 7.00
-5 -8 3 294.95 9.40
-5 -8 4 25.00 7.55
-5 -8 5 706.36 12.43
-5 -8 6 9.87 9.37
-5 -8 7 444.91 12.67
5 8 -7 410.51 15.31
-5 -7 1 0.56 6.25
-5 -7 1 6.06 7.77
-5 -7 2 1169.59 22.19
-5 -7 3 63.35 7.69
-5 -7 4 500.64 10.58
-5 -7 5 3.64 6.15
-5 -7 6 165.38 10.17
5 7 -7 24.09 7.60
-5 -7 7 32.20 9.27
-5 -6 1 710.66 12.84
-5 -6 1 716.54 13.30
-5 -6 2 64.59 7.87
-5 -6 3 498.33 10.17
-5 -6 4 146.22 6.39
-5 -6 5 477.15 9.70
-5 -6 6 206.06 10.07
5 6 -7 338.19 11.10
-5 -6 7 282.73 8.92
5 6 -8 28.20 10.76
-5 -6 8 29.44 8.45
-5 -5 1 6.79 7.99
-5 -5 1 8.92 7.41
-5 -5 2 200.52 8.30
-5 -5 3 15.85 5.45
-5 -5 4 448.42 9.75
-5 -5 5 6.83 5.93
-5 -5 6 1269.06 23.23
-5 -5 7 23.73 8.91
5 5 -7 27.75 9.68
-5 -5 8 261.55 12.25
5 5 -8 284.99 11.53
-5 -4 1 399.71 9.91
-5 -4 1 393.21 11.11
-5 -4 2 279.19 7.70
-5 -4 3 1648.05 25.77
-5 -4 4 143.95 8.17
-5 -4 5 719.78 13.50
-5 -4 6 30.99 8.15
5 4 -7 127.50 7.52
-5 -4 7 116.11 9.52
5 4 -8 166.06 8.60
-5 -4 8 143.90 10.30
-5 -3 1 97.32 7.34
-5 -3 1 92.46 6.39
-5 -3 2 789.13 14.05
-5 -3 3 74.18 7.25
-5 -3 4 2079.15 33.55
-5 -3 5 147.72 8.12
-5 -3 6 72.55 8.90
-5 -3 7 45.20 6.94
5 3 -7 53.12 8.67
-5 -3 8 714.63 14.04
5 3 -8 758.28 15.11
-5 -2 1 1447.29 25.83
-5 -2 1 1325.66 19.09
-5 -2 2 -0.72 5.46
-5 -2 2 1.60 5.03
-5 -2 3 169.71 7.97
-5 -2 4 112.97 6.08
-5 -2 5 777.34 12.75
-5 -2 6 34.19 6.13
-5 -2 7 1155.25 19.76
5 2 -7 1168.32 17.47
5 2 -8 121.76 10.09
-5 -2 8 118.15 8.23
-5 -1 1 204.98 6.66
-5 -1 1 208.32 7.25
-5 -1 2 288.97 9.87
-5 -1 2 260.80 7.42
-5 -1 3 48.28 6.98
-5 -1 4 755.57 15.05
-5 -1 5 285.70 9.34
-5 -1 6 286.50 9.42
-5 -1 7 107.58 9.95
5 1 -7 122.18 9.27
-5 -1 8 632.33 14.39
5 1 -8 585.24 11.61
-5 0 1 273.43 9.40
-5 0 1 239.44 6.81
-5 0 2 -5.36 6.93
-5 0 2 -1.11 5.50
-5 0 3 617.97 11.60
-5 0 4 -0.10 5.66
-5 0 5 650.11 12.74
-5 0 6 0.78 8.49
-5 0 7 152.82 7.29
5 0 -7 153.52 8.62
5 0 -8 -1.11 7.55
-5 0 8 2.12 10.04
-5 1 0 814.57 14.28
-5 1 1 221.34 9.64
-5 1 1 200.77 8.28
-5 1 2 333.64 10.18
-5 1 2 302.86 10.30
-5 1 3 49.62 7.52
-5 1 4 811.90 18.47
-5 1 5 294.51 9.19
-5 1 6 305.44 10.51
5 -1 -7 109.47 8.59
-5 1 7 107.31 7.41
5 -1 -8 638.03 12.17
-5 1 8 613.83 12.60
-5 2 0 0.45 5.99
-5 2 1 1427.32 22.92
-5 2 1 1485.89 22.20
-5 2 2 3.10 8.33
-5 2 2 1.69 5.30
-5 2 3 163.39 8.04
-5 2 4 123.11 8.25
-5 2 5 747.26 14.32
-5 2 6 43.50 8.65
-5 2 7 1119.27 17.58
5 -2 -7 1110.62 16.85
-5 2 8 116.62 8.94
5 -2 -8 128.18 8.20
-5 3 0 596.93 12.75
-5 3 1 106.12 8.79
-5 3 1 80.96 7.74
-5 3 2 824.58 16.19
-5 3 2 866.22 15.34
-5 3 3 71.10 5.78
-5 3 4 2009.66 33.62
-5 3 5 145.69 6.93
-5 3 6 58.91 8.82
5 -3 -7 53.26 9.22
-5 3 7 41.40 7.22
5 -3 -8 657.36 12.71
-5 3 8 661.67 14.22
-5 4 0 64.34 8.41
-5 4 1 408.10 11.03
-5 4 1 419.45 12.27
-5 4 2 326.30 10.55
-5 4 2 302.69 9.42
-5 4 3 1710.00 26.41
-5 4 4 140.30 8.23
-5 4 5 723.58 16.09
-5 4 6 30.54 8.78
-5 4 7 122.72 9.30
5 -4 -7 143.14 10.14
-5 4 8 159.44 11.34
5 -4 -8 138.97 8.59
-5 5 0 1466.74 30.91
-5 5 1 4.66 7.54
-5 5 1 1.49 7.01
-5 5 2 237.81 9.16
-5 5 2 204.61 7.56
-5 5 3 9.98 5.33
-5 5 4 493.23 11.48
-5 5 5 9.86 8.22
-5 5 6 1223.43 18.35
5 -5 -7 19.08 7.09
-5 5 7 19.47 9.97
5 -5 -8 271.32 12.21
-5 5 8 260.02 12.85
-5 6 0 2.73 8.64
-5 6 1 812.43 15.36
-5 6 1 698.94 14.24
-5 6 2 68.74 7.93
-5 6 2 73.77 8.47
-5 6 3 516.55 12.45
-5 6 3 536.43 12.92
-5 6 4 147.91 8.28
-5 6 5 538.91 13.57
-5 6 6 197.84 9.78
-5 6 7 258.10 9.43
5 -6 -7 294.22 11.22
5 -6 -8 34.31 11.26
-5 6 8 30.44 8.64
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-4 -12 -1 172.18 8.78
-4 -12 -2 543.11 13.59
-4 -12 -3 26.81 7.72
-4 -12 -4 246.32 9.80
-4 -13 0 48.16 6.44
-4 -13 0 53.48 7.98
-4 -13 -1 488.25 11.33
-4 -13 -2 3.70 9.56
-4 -13 -3 76.50 7.90
-4 -14 0 665.76 15.00
-4 -14 0 603.77 12.09
-4 -14 -1 2.99 8.40
-4 -14 -2 98.52 9.75
-4 -14 -3 5.88 8.15
-4 -15 0 108.04 7.48
-4 -15 0 108.26 8.95
-4 -15 -1 456.04 12.76
-4 -15 -1 447.40 14.31
-4 -15 -2 -0.34 7.75
-4 -15 -3 287.95 13.21
-4 -16 0 356.84 11.96
-4 -16 0 362.24 10.65
-4 -16 -1 16.33 7.67
-4 -16 -1 3.02 9.15
-4 -16 -2 851.17 20.98
-4 -17 0 43.02 7.67
-4 -17 0 50.21 9.17
-4 -17 -1 323.78 12.53
-4 -17 -1 301.33 11.65
-4 -17 -2 14.33 10.68
-4 -18 0 214.45 12.04
-4 -18 0 187.43 9.75
-4 -18 -1 85.08 8.59
-4 -18 -1 88.45 10.63
-4 -18 -2 135.54 12.10
-4 -18 -2 146.81 12.17
-4 -19 0 10.72 11.24
-4 -19 0 6.62 7.57
-4 -19 -1 598.58 17.18
-4 -19 -1 603.09 13.62
-4 -20 0 399.29 11.44
-4 -20 0 402.78 12.63
-5 15 -1 55.94 13.62
-5 15 -1 55.57 13.93
-5 14 -1 193.45 12.76
-5 14 -1 197.95 12.99
-5 13 -1 26.00 11.31
-5 13 -1 25.12 11.03
-5 12 -1 448.57 13.86
-5 12 -2 25.32 12.69
-5 11 -1 45.56 10.48
-5 11 -2 350.00 13.82
-5 10 -1 400.05 12.94
-5 10 -2 24.32 10.03
-5 9 -1 25.64 9.74
-5 9 -2 470.41 11.44
-5 9 -3 5.45 10.74
-5 8 -1 403.17 11.52
-5 8 -2 38.67 8.05
-5 8 -3 341.40 13.82
-5 7 -1 16.72 8.39
-5 7 -2 646.50 15.27
-5 7 -3 11.62 10.38
-5 6 -1 143.24 9.77
-5 6 -2 181.98 10.88
-5 6 -3 359.57 12.69
-5 5 -1 63.57 8.38
-5 5 -2 130.95 9.59
-5 5 -3 -1.77 8.23
-5 4 -1 248.56 10.61
-5 4 -2 41.09 8.90
-5 4 -3 547.30 14.63
-5 3 -1 280.31 8.92
-5 3 -2 241.01 10.87
-5 3 -3 -4.12 10.57
-5 2 -1 645.90 13.25
-5 2 -2 8.57 9.43
-5 2 -3 102.38 10.77
-5 1 -1 0.82 6.39
-5 1 -2 365.11 11.51
-5 1 -3 14.08 10.18
-5 0 0 4.21 5.91
-5 0 -1 524.32 13.03
-5 0 -2 -0.16 9.47
-5 0 -3 577.98 14.31
-5 -1 0 769.50 15.22
-5 -1 -1 0.26 6.42
-5 -1 -2 363.66 10.92
-5 -1 -3 7.67 9.46
-5 -2 0 1.83 8.18
-5 -2 -1 629.38 13.15
-5 -2 -2 1.30 7.03
-5 -2 -3 101.86 7.63
-5 -3 0 553.16 12.65
-5 -3 -1 253.96 7.98
-5 -3 -2 201.13 10.19
-5 -3 -3 4.59 10.30
-5 -4 0 66.31 9.42
-5 -4 -1 217.35 10.18
-5 -4 -2 47.11 7.20
-5 -4 -3 478.24 11.28
-5 -5 0 1475.02 35.65
-5 -5 -1 67.39 6.93
-5 -5 -2 120.28 10.37
-5 -5 -3 5.56 10.85
-5 -6 0 0.94 7.01
-5 -6 -1 121.92 9.65
-5 -6 -2 180.58 8.41
-5 -6 -3 351.17 10.67
-5 -7 0 44.06 9.21
-5 -7 0 41.79 6.46
-5 -7 -1 20.93 9.38
-5 -7 -2 621.30 14.76
-5 -7 -3 7.91 10.22
-5 -8 0 46.70 9.52
-5 -8 0 35.46 8.88
-5 -8 -1 371.31 10.47
-5 -8 -2 27.92 10.72
-5 -8 -3 304.21 12.64
-5 -9 0 918.80 20.01
-5 -9 0 865.08 16.00
-5 -9 -1 19.10 7.22
-5 -9 -2 434.39 13.50
-5 -10 0 -1.69 9.64
-5 -10 0 -4.50 8.77
-5 -10 -1 362.58 10.81
-5 -10 -2 34.91 10.54
-5 -11 0 116.98 10.56
-5 -11 0 105.31 9.53
-5 -11 -1 35.13 7.73
-5 -11 -2 349.58 11.39
-5 -12 0 12.42 8.11
-5 -12 0 9.50 6.66
-5 -12 -1 417.11 11.91
-5 -12 -2 21.69 11.15
-5 -13 0 253.95 10.95
-5 -13 0 209.13 8.40
-5 -13 -1 25.65 10.05
-5 -13 -1 27.67 10.72
-5 -14 0 61.93 12.18
-5 -14 0 64.25 9.33
-5 -14 -1 187.49 12.31
-5 -14 -1 176.72 9.27
-5 -15 0 360.82 13.21
-5 -15 0 324.46 11.92
-5 -15 -1 52.46 11.26
-5 -15 -1 40.49 8.58
-5 -16 0 -2.61 8.98
-5 -16 0 -4.17 10.94
-6 6 -1 14.68 11.69
-6 5 -1 76.63 8.86
-6 4 -1 -3.08 11.38
-6 3 -1 290.28 13.17
-6 2 -1 9.17 11.59
-6 1 -1 219.70 12.11
-6 0 0 719.91 16.82
-6 0 0 679.59 16.89
-6 0 -1 -0.84 11.24
-6 -1 0 74.49 9.95
-6 -1 0 68.51 9.71
-6 -1 -1 217.41 9.53
-6 -2 0 222.69 9.26
-6 -2 0 210.30 10.78
-6 -2 -1 14.90 10.63
-6 -3 0 81.53 10.88
-6 -3 0 55.36 10.45
-6 -3 -1 290.79 12.55
-6 -4 0 447.84 12.51
-6 -4 0 531.53 14.63
-6 -4 -1 3.75 10.69
-6 -5 0 3.42 7.91
-6 -5 0 1.17 7.43
-6 -5 -1 77.22 8.87
-6 -6 0 364.70 13.16
-6 -6 0 337.54 11.60
-6 -6 -1 16.14 11.97
-6 -7 0 31.67 11.16
-6 -7 0 38.05 10.65
-6 -8 0 343.89 10.87
-6 -8 0 324.25 9.56
-6 -9 0 45.97 8.93
-6 -9 0 38.80 11.00
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 9451
_shelx_res_file
;
TITL Cd-tza 5602 pks 4.3 to 59.2 degrees
shelx.res
created by SHELXL-2018/3 at 13:35:20 on 01-Aug-2019
CELL 0.71073 5.0198 19.0518 6.8982 90.000 109.281 90.000
ZERR 2.00 0.0005 0.0021 0.0007 0.000 0.007 0.000
LATT 1
SYMM 1/2 - X, 1/2 + Y, 1/2 - Z
SFAC CD C H N O S
UNIT 2 16 16 4 12 4
MERG 2
OMIT 1 1 0
OMIT 1 2 1
EQIV $1 x-1, y, z
HTAB C3 O3_$1
EQIV $2 x-1/2, -y+3/2, z+1/2
HTAB C4 O1_$2
HTAB C4 S1_$2
EQIV $3 -x+2, -y+1, -z+1
HTAB O3 O2_$3
EQIV $4 x, y, z+1
HTAB O3 O1_$4
HTAB C3 O3_$1
HTAB C4 O1_$2
HTAB C4 S1_$2
HTAB O3 O2_$3
HTAB O3 O1_$4
FMAP 2
PLAN 6
SIZE 0.080 0.270 0.400
ACTA
BOND $H
L.S. 12
TEMP -123.00
WGHT 0.031300
FVAR 0.77260
CD1 1 0.500000 0.500000 0.500000 10.50000 0.01881 0.01293 =
0.01618 0.00253 0.00860 0.00218
O3 5 0.880247 0.556167 0.737957 11.00000 0.01984 0.02195 =
0.01833 -0.00173 0.00909 0.00319
O1 5 0.648243 0.614176 0.003681 11.00000 0.02823 0.01720 =
0.02113 0.00021 0.01674 0.00078
O2 5 0.671812 0.528991 0.235477 11.00000 0.02093 0.01639 =
0.01968 0.00156 0.01153 0.00379
C1 2 0.591948 0.587529 0.149890 11.00000 0.01469 0.01525 =
0.01597 -0.00309 0.00708 -0.00113
C2 2 0.409813 0.630965 0.240812 11.00000 0.01482 0.01413 =
0.01402 -0.00028 0.00612 0.00072
C3 2 0.174803 0.660180 0.451948 11.00000 0.01918 0.01664 =
0.01718 -0.00203 0.01027 0.00075
AFIX 44
H3 3 0.099984 0.653563 0.559467 11.00000 -1.20000
AFIX 0
C4 2 0.140910 0.720581 0.342089 11.00000 0.02363 0.01654 =
0.02167 -0.00015 0.01358 0.00412
AFIX 44
H4 3 0.044735 0.759466 0.362599 11.00000 -1.20000
AFIX 0
N1 4 0.327520 0.609442 0.393166 11.00000 0.01658 0.01402 =
0.01536 0.00067 0.00816 0.00099
S1 6 0.302627 0.714023 0.160109 11.00000 0.02628 0.01547 =
0.02063 0.00441 0.01507 0.00447
H3B 3 1.012081 0.529379 0.779100 11.00000 0.03794
H3A 3 0.838748 0.570684 0.830065 11.00000 0.03622
HKLF 4
REM Cd-tza 5602 pks 4.3 to 59.2 degrees
REM wR2 = 0.0469, GooF = S = 0.998, Restrained GooF = 0.998 for all data
REM R1 = 0.0191 for 1458 Fo > 4sig(Fo) and 0.0225 for all 1673 data
REM 98 parameters refined using 0 restraints
END
WGHT 0.0313 0.0000
REM Highest difference peak 0.885, deepest hole -0.837, 1-sigma level 0.099
Q1 1 0.6674 0.4995 0.5860 11.00000 0.05 0.89
Q2 1 0.3657 0.6694 0.1928 11.00000 0.05 0.51
Q3 1 0.4684 0.7185 0.2508 11.00000 0.05 0.38
Q4 1 0.5331 0.6134 0.2054 11.00000 0.05 0.35
Q5 1 0.4683 0.6060 0.1814 11.00000 0.05 0.31
Q6 1 0.8293 0.4973 0.3589 11.00000 0.05 0.29
;
_shelx_res_checksum 97000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.500000 0.500000 0.500000 0.01528(6) Uani d 1
O O3 0.8802(3) 0.55617(7) 0.73796(17) 0.0194(2) Uani d 1
O O1 0.6482(3) 0.61418(7) 0.00368(17) 0.0201(2) Uani d 1
O O2 0.6718(2) 0.52899(6) 0.23548(16) 0.0178(2) Uani d 1
C C1 0.5919(3) 0.58753(8) 0.1499(2) 0.0148(3) Uani d 1
C C2 0.4098(3) 0.63096(8) 0.2408(2) 0.0140(3) Uani d 1
C C3 0.1748(3) 0.66018(9) 0.4519(2) 0.0166(3) Uani d 1
H H3 0.1000(15) 0.65356(16) 0.559(2) 0.020 Uiso calc 1
C C4 0.1409(3) 0.72058(9) 0.3421(2) 0.0191(3) Uani d 1
H H4 0.045(3) 0.7595(10) 0.3626(6) 0.023 Uiso calc 1
N N1 0.3275(3) 0.60944(7) 0.39317(18) 0.0146(2) Uani d 1
S S1 0.30263(9) 0.71402(2) 0.16011(6) 0.01898(9) Uani d 1
H H3B 1.012(6) 0.5294(17) 0.779(4) 0.038(7) Uiso d 1
H H3A 0.839(5) 0.5707(14) 0.830(4) 0.036(7) Uiso d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.01881(9) 0.01293(9) 0.01618(8) 0.00218(6) 0.00860(6) 0.00253(5)
O3 0.0198(6) 0.0220(6) 0.0183(5) 0.0032(5) 0.0091(4) -0.0017(4)
O1 0.0282(6) 0.0172(6) 0.0211(5) 0.0008(5) 0.0167(5) 0.0002(4)
O2 0.0209(6) 0.0164(6) 0.0197(5) 0.0038(5) 0.0115(4) 0.0016(4)
C1 0.0147(7) 0.0152(7) 0.0160(6) -0.0011(6) 0.0071(5) -0.0031(5)
C2 0.0148(7) 0.0141(7) 0.0140(6) 0.0007(6) 0.0061(5) -0.0003(5)
C3 0.0192(7) 0.0166(8) 0.0172(6) 0.0007(6) 0.0103(6) -0.0020(5)
C4 0.0236(8) 0.0165(8) 0.0217(7) 0.0041(6) 0.0136(6) -0.0002(5)
N1 0.0166(6) 0.0140(6) 0.0154(5) 0.0010(5) 0.0082(5) 0.0007(4)
S1 0.0263(2) 0.01547(19) 0.02063(17) 0.00447(16) 0.01507(14) 0.00441(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cd1 N1 . 3_666 180.00(7)
N1 Cd1 O3 . . 86.74(5)
N1 Cd1 O3 3_666 . 93.26(5)
N1 Cd1 O3 . 3_666 93.26(5)
N1 Cd1 O3 3_666 3_666 86.74(5)
O3 Cd1 O3 . 3_666 180.00(6)
N1 Cd1 O2 . . 74.31(4)
N1 Cd1 O2 3_666 . 105.69(4)
O3 Cd1 O2 . . 90.80(4)
O3 Cd1 O2 3_666 . 89.20(4)
N1 Cd1 O2 . 3_666 105.69(4)
N1 Cd1 O2 3_666 3_666 74.31(4)
O3 Cd1 O2 . 3_666 89.20(4)
O3 Cd1 O2 3_666 3_666 90.80(4)
O2 Cd1 O2 . 3_666 180.0
Cd1 O3 H3B . . 110(2)
Cd1 O3 H3A . . 111.1(19)
H3B O3 H3A . . 110(3)
C1 O2 Cd1 . . 115.67(9)
O1 C1 O2 . . 128.16(14)
O1 C1 C2 . . 116.32(14)
O2 C1 C2 . . 115.51(12)
N1 C2 C1 . . 123.54(14)
N1 C2 S1 . . 113.69(11)
C1 C2 S1 . . 122.73(11)
C4 C3 N1 . . 114.24(13)
C4 C3 H3 . . 122.9
N1 C3 H3 . . 122.9
C3 C4 S1 . . 110.22(12)
C3 C4 H4 . . 124.9
S1 C4 H4 . . 124.9
C2 N1 C3 . . 111.66(13)
C2 N1 Cd1 . . 110.90(10)
C3 N1 Cd1 . . 137.32(10)
C2 S1 C4 . . 90.19(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N1 . 2.2845(14)
Cd1 N1 3_666 2.2845(14)
Cd1 O3 . 2.3267(13)
Cd1 O3 3_666 2.3268(13)
Cd1 O2 . 2.3276(11)
Cd1 O2 3_666 2.3277(11)
O3 H3B . 0.81(3)
O3 H3A . 0.78(3)
O1 C1 . 1.2422(18)
O2 C1 . 1.264(2)
C1 C2 . 1.514(2)
C2 N1 . 1.3153(18)
C2 S1 . 1.7046(16)
C3 C4 . 1.357(2)
C3 N1 . 1.375(2)
C3 H3 . 0.944(19)
C4 S1 . 1.7098(15)
C4 H4 . 0.92(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H3 O3 1_455 0.94 2.66 3.4543(19) 142.2 yes
C4 H4 O1 4_576 0.92 2.58 3.336(2) 139.2 yes
C4 H4 S1 4_576 0.92 2.76 3.4218(16) 130.2 yes
O3 H3B O2 3_766 0.81(3) 1.97(3) 2.7294(18) 157(3) yes
O3 H3A O1 1_556 0.78(3) 1.95(3) 2.7106(17) 165(3) yes
_cod_database_fobs_code 2021756