#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:34:39 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/66/7226632.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7226632
loop_
_publ_author_name
'Yang, Jin-Xia'
'Qin, Ye-Yan'
'Ye, Run-Ping'
'Zhang, Xin'
'Yao, Yuan-Gen'
_publ_section_title
;
 Employing mixed-ligand strategy to construct a series of luminescent
 Cd(ii) compounds with structural diversities
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8309
_journal_paper_doi               10.1039/C6CE01607C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C7 H11 Cd N3 O6'
_chemical_formula_sum            'C7 H11 Cd N3 O6'
_chemical_formula_weight         345.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-06 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                76.859(6)
_cell_angle_beta                 81.936(6)
_cell_angle_gamma                68.543(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5703(5)
_cell_length_b                   7.9467(5)
_cell_length_c                   10.1633(7)
_cell_measurement_reflns_used    2185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1093
_cell_measurement_theta_min      2.8001
_cell_volume                     553.03(7)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3494
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             340.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0278P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                1788
_reflns_number_total             1934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01607c2.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226631--7226638.cif.
;
_cod_original_cell_volume        553.04(6)
_cod_database_code               7226632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.21693(3) 0.35589(3) 0.10290(2) 0.02193(10) Uani 1 1 d .
C1 C -0.1175(4) 0.2651(4) -0.0605(3) 0.0230(7) Uani 1 1 d .
C2 C -0.0763(4) 0.0622(4) -0.0473(4) 0.0279(7) Uani 1 1 d .
H2A H -0.0387 0.0310 -0.1364 0.033 Uiso 1 1 calc R
H2B H -0.1928 0.0371 -0.0159 0.033 Uiso 1 1 calc R
C3 C 0.1273(5) 0.2713(6) 0.4268(4) 0.0449(10) Uani 1 1 d .
H3A H 0.2456 0.2709 0.4426 0.054 Uiso 1 1 calc R
C4 C -0.0046(5) 0.2433(6) 0.5233(4) 0.0477(10) Uani 1 1 d .
H4A H 0.0048 0.2202 0.6164 0.057 Uiso 1 1 calc R
C5 C -0.1088(5) 0.2897(5) 0.3249(4) 0.0333(8) Uani 1 1 d .
H5A H -0.1875 0.3039 0.2577 0.040 Uiso 1 1 calc R
C6 C -0.3375(5) 0.2423(5) 0.5221(4) 0.0409(9) Uani 1 1 d .
H6A H -0.3134 0.1470 0.6030 0.049 Uiso 1 1 calc R
H6B H -0.3979 0.2063 0.4605 0.049 Uiso 1 1 calc R
C7 C -0.4713(5) 0.4212(5) 0.5598(4) 0.0406(9) Uani 1 1 d .
H7A H -0.4109 0.4558 0.6223 0.049 Uiso 1 1 calc R
H7B H -0.5850 0.4017 0.6066 0.049 Uiso 1 1 calc R
O1 O -0.0101(3) 0.3228(3) -0.0138(3) 0.0326(6) Uani 1 1 d .
O1W O 0.3849(3) 0.3514(3) -0.0994(2) 0.0344(6) Uani 1 1 d .
H1WA H 0.4913 0.3608 -0.0923 0.052 Uiso 1 1 d R
H1WB H 0.4032 0.2411 -0.1049 0.052 Uiso 1 1 d R
O2 O -0.2597(3) 0.3758(3) -0.1222(3) 0.0336(6) Uani 1 1 d .
O3 O 0.4216(4) 0.0252(3) 0.1579(3) 0.0421(6) Uani 1 1 d .
O4 O 0.5262(3) 0.2152(3) 0.2120(3) 0.0464(7) Uani 1 1 d .
O5 O 0.6821(4) -0.0784(4) 0.2559(4) 0.0767(10) Uani 1 1 d .
N1 N 0.0621(4) 0.3008(4) 0.3017(3) 0.0303(6) Uani 1 1 d .
N2 N -0.1551(4) 0.2555(4) 0.4577(3) 0.0311(6) Uani 1 1 d .
N3 N 0.5467(4) 0.0528(4) 0.2099(3) 0.0340(7) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Cd Cd -0.8075 1.2024 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cd1 O1W 168.38(9) . .
N1 Cd1 O2 99.62(9) . 2_565
O1W Cd1 O2 91.48(8) . 2_565
N1 Cd1 O1 91.92(10) . .
O1W Cd1 O1 83.71(8) . .
O2 Cd1 O1 128.82(8) 2_565 .
N1 Cd1 O4 90.54(10) . .
O1W Cd1 O4 87.73(9) . .
O2 Cd1 O4 81.18(8) 2_565 .
O1 Cd1 O4 148.83(8) . .
N1 Cd1 O1 100.26(9) . 2_565
O1W Cd1 O1 89.07(9) . 2_565
O2 Cd1 O1 53.67(7) 2_565 2_565
O1 Cd1 O1 75.28(8) . 2_565
O4 Cd1 O1 134.62(7) . 2_565
N1 Cd1 O3 85.57(10) . .
O1W Cd1 O3 84.42(9) . .
O2 Cd1 O3 131.94(8) 2_565 .
O1 Cd1 O3 98.37(8) . .
O4 Cd1 O3 50.88(8) . .
O1 Cd1 O3 171.40(8) 2_565 .
N1 Cd1 C1 101.17(9) . 2_565
O1W Cd1 C1 90.29(8) . 2_565
O2 Cd1 C1 26.71(8) 2_565 2_565
O1 Cd1 C1 102.18(9) . 2_565
O4 Cd1 C1 107.79(8) . 2_565
O1 Cd1 C1 26.96(8) 2_565 2_565
O3 Cd1 C1 158.09(9) . 2_565
N1 Cd1 Cd1 97.84(7) . 2_565
O1W Cd1 Cd1 85.55(6) . 2_565
O2 Cd1 Cd1 89.86(6) 2_565 2_565
O1 Cd1 Cd1 39.03(5) . 2_565
O4 Cd1 Cd1 168.66(6) . 2_565
O1 Cd1 Cd1 36.25(5) 2_565 2_565
O3 Cd1 Cd1 137.12(6) . 2_565
C1 Cd1 Cd1 63.17(6) 2_565 2_565
O2 C1 O1 120.6(3) . .
O2 C1 C2 118.4(3) . .
O1 C1 C2 121.0(3) . .
O2 C1 Cd1 56.45(14) . 2_565
O1 C1 Cd1 64.15(16) . 2_565
C2 C1 Cd1 174.7(2) . 2_565
C1 C2 C2 115.4(3) . 2
C1 C2 H2A 108.4 . .
C2 C2 H2A 108.4 2 .
C1 C2 H2B 108.4 . .
C2 C2 H2B 108.4 2 .
H2A C2 H2B 107.5 . .
C4 C3 N1 109.9(3) . .
C4 C3 H3A 125.1 . .
N1 C3 H3A 125.1 . .
C3 C4 N2 106.3(3) . .
C3 C4 H4A 126.8 . .
N2 C4 H4A 126.8 . .
N1 C5 N2 111.3(3) . .
N1 C5 H5A 124.4 . .
N2 C5 H5A 124.4 . .
N2 C6 C7 112.7(3) . .
N2 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
N2 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
C6 C7 C7 114.0(4) . 2_466
C6 C7 H7A 108.8 . .
C7 C7 H7A 108.8 2_466 .
C6 C7 H7B 108.8 . .
C7 C7 H7B 108.8 2_466 .
H7A C7 H7B 107.6 . .
C1 O1 Cd1 165.9(2) . .
C1 O1 Cd1 88.89(19) . 2_565
Cd1 O1 Cd1 104.72(8) . 2_565
Cd1 O1W H1WA 109.5 . .
Cd1 O1W H1WB 98.1 . .
H1WA O1W H1WB 108.8 . .
C1 O2 Cd1 96.85(17) . 2_565
N3 O3 Cd1 95.53(18) . .
N3 O4 Cd1 95.74(18) . .
C5 N1 C3 105.4(3) . .
C5 N1 Cd1 128.2(2) . .
C3 N1 Cd1 126.5(2) . .
C5 N2 C4 107.2(3) . .
C5 N2 C6 126.8(3) . .
C4 N2 C6 126.0(3) . .
O5 N3 O4 123.0(3) . .
O5 N3 O3 119.2(3) . .
O4 N3 O3 117.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.227(3) .
Cd1 O1W 2.261(2) .
Cd1 O2 2.324(2) 2_565
Cd1 O1 2.340(2) .
Cd1 O4 2.492(3) .
Cd1 O1 2.492(2) 2_565
Cd1 O3 2.493(3) .
Cd1 C1 2.769(3) 2_565
Cd1 Cd1 3.8280(5) 2_565
C1 O2 1.253(4) .
C1 O1 1.255(4) .
C1 C2 1.503(4) .
C1 Cd1 2.769(3) 2_565
C2 C2 1.510(6) 2
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.340(5) .
C3 N1 1.368(5) .
C3 H3A 0.9300 .
C4 N2 1.362(5) .
C4 H4A 0.9300 .
C5 N1 1.314(4) .
C5 N2 1.337(4) .
C5 H5A 0.9300 .
C6 N2 1.472(4) .
C6 C7 1.510(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C7 1.514(7) 2_466
C7 H7A 0.9700 .
C7 H7B 0.9700 .
O1 Cd1 2.492(2) 2_565
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2 Cd1 2.324(2) 2_565
O3 N3 1.253(4) .
O4 N3 1.247(4) .
O5 N3 1.219(4) .
