#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:37:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/73/7057318.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_7057318
loop_
_publ_author_name
'Yan, Yang-Tian'
'Cao, Feng'
'Zhang, Wen-Yan'
'Zhang, Si-Si'
'Zhang, Fang'
'Wang, Yao-Yu'
_publ_section_title
;
 Seven luminescent metal--organic frameworks constructed from
 5-(triazol-1-yl)nicotinic acid: luminescent sensors for CrVI and
 MnO4− ions in an aqueous medium
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9865
_journal_paper_doi               10.1039/C8NJ01144C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '0.5(C32 H28 Cd2 N16 O12)'
_chemical_formula_sum            'C16 H14 Cd N8 O6'
_chemical_formula_weight         526.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-01
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.03.30 svn.r3494 for OlexSys, GUI svn.r5482)
;
_audit_update_record
;
2018-04-07 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.307(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.912(3)
_cell_length_b                   7.1031(16)
_cell_length_c                   11.937(3)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.45
_cell_volume                     897.5(4)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5278
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         1.924
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0563 before and 0.0314 after correction. The Ratio of minimum to maximum transmission is 0.7900. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0293P)²+0.1638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1847
_reflns_number_total             2185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj01144c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7057317--7057323.cif.'
_cod_original_cell_volume        897.4(3)
_cod_database_code               7057318
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C3(H3), C7(H7), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.0000 0.0000 0.0000 0.01820(8) Uani 1 2 d S T P
C4 C 0.35587(17) 0.4142(3) 0.22328(17) 0.0201(4) Uani 1 1 d . . .
H4 H 0.3656 0.4356 0.3041 0.024 Uiso 1 1 calc R . .
C2 C 0.23663(16) 0.4063(3) 0.11995(17) 0.0195(4) Uani 1 1 d . . .
N1 N 0.32901(15) 0.3632(3) -0.02115(15) 0.0282(4) Uani 1 1 d . . .
C6 C 0.46011(17) 0.3891(3) 0.20169(17) 0.0191(4) Uani 1 1 d . . .
C5 C 0.44313(18) 0.3609(3) 0.07974(18) 0.0249(4) Uani 1 1 d . . .
H5 H 0.5138 0.3395 0.0676 0.030 Uiso 1 1 calc R . .
C3 C 0.22808(18) 0.3834(3) 0.00068(18) 0.0252(4) Uani 1 1 d . . .
H3 H 0.1481 0.3820 -0.0682 0.030 Uiso 1 1 calc R . .
C1 C 0.11962(17) 0.4121(3) 0.13900(17) 0.0195(4) Uani 1 1 d . . .
O2 O 0.12044(15) 0.5244(2) 0.22145(15) 0.0265(3) Uani 1 1 d . . .
O1 O 0.03051(12) 0.3026(2) 0.07577(14) 0.0274(3) Uani 1 1 d . . .
N2 N 0.58413(14) 0.3915(2) 0.30510(14) 0.0195(3) Uani 1 1 d . . .
C7 C 0.69420(18) 0.4447(3) 0.30919(19) 0.0219(4) Uani 1 1 d . . .
H7 H 0.7043 0.4852 0.2403 0.026 Uiso 1 1 calc R . .
N3 N 0.60375(15) 0.3412(3) 0.42361(15) 0.0281(4) Uani 1 1 d . . .
N4 N 0.78583(15) 0.4308(3) 0.42567(16) 0.0235(3) Uani 1 1 d . . .
C8 C 0.72540(19) 0.3670(3) 0.49115(19) 0.0289(5) Uani 1 1 d . . .
H8 H 0.7674 0.3434 0.5774 0.035 Uiso 1 1 calc R . .
O3 O 0.04656(14) -0.0991(2) 0.19902(13) 0.0293(3) Uani 1 1 d . . .
H3A H -0.0168 -0.0624 0.2110 0.044 Uiso 1 1 d GR . .
H3B H 0.0505 -0.2228 0.2042 0.044 Uiso 1 1 d GR . .
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
O1 Cd1 O1 180.0 3 .
O1 Cd1 N4 84.30(6) . 4_465
O1 Cd1 N4 84.30(6) 3 2_645
O1 Cd1 N4 95.70(6) . 2_645
O1 Cd1 N4 95.70(6) 3 4_465
N4 Cd1 N4 180.00(4) 2_645 4_465
O3 Cd1 O1 87.69(6) . .
O3 Cd1 O1 92.31(6) . 3
O3 Cd1 O1 92.31(6) 3 .
O3 Cd1 O1 87.69(6) 3 3
O3 Cd1 N4 80.72(6) 3 4_465
O3 Cd1 N4 99.28(6) . 4_465
O3 Cd1 N4 80.72(6) . 2_645
O3 Cd1 N4 99.28(6) 3 2_645
O3 Cd1 O3 180.0 3 .
C2 C4 H4 121.1 . .
C6 C4 H4 121.1 . .
C6 C4 C2 117.78(17) . .
C4 C2 C1 120.15(16) . .
C3 C2 C4 118.57(17) . .
C3 C2 C1 121.19(16) . .
C5 N1 C3 117.00(16) . .
C4 C6 N2 119.78(16) . .
C5 C6 C4 119.97(17) . .
C5 C6 N2 120.25(16) . .
N1 C5 C6 122.67(17) . .
N1 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C2 C3 H3 118.1 . .
N1 C3 C2 123.87(17) . .
N1 C3 H3 118.1 . .
O2 C1 C2 117.14(16) . .
O1 C1 C2 118.52(17) . .
O1 C1 O2 124.29(17) . .
C1 O1 Cd1 139.19(12) . .
C7 N2 C6 129.86(16) . .
C7 N2 N3 109.52(15) . .
N3 N2 C6 120.57(14) . .
N2 C7 H7 125.1 . .
N4 C7 N2 109.81(17) . .
N4 C7 H7 125.1 . .
C8 N3 N2 102.46(15) . .
C7 N4 Cd1 127.99(13) . 2_655
C7 N4 C8 103.31(17) . .
C8 N4 Cd1 128.70(13) . 2_655
N3 C8 N4 114.90(18) . .
N3 C8 H8 122.5 . .
N4 C8 H8 122.5 . .
Cd1 O3 H3A 105.2 . .
Cd1 O3 H3B 111.0 . .
H3A O3 H3B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2952(15) 3
Cd1 O1 2.2952(15) .
Cd1 N4 2.3367(17) 2_645
Cd1 N4 2.3367(17) 4_465
Cd1 O3 2.2885(15) .
Cd1 O3 2.2885(15) 3
C4 H4 0.9300 .
C4 C2 1.391(2) .
C4 C6 1.391(3) .
C2 C3 1.389(3) .
C2 C1 1.512(2) .
N1 C5 1.340(2) .
N1 C3 1.350(3) .
C6 C5 1.389(3) .
C6 N2 1.426(2) .
C5 H5 0.9300 .
C3 H3 0.9300 .
C1 O2 1.263(2) .
C1 O1 1.252(2) .
N2 C7 1.344(2) .
N2 N3 1.371(2) .
C7 H7 0.9300 .
C7 N4 1.320(3) .
N3 C8 1.308(2) .
N4 Cd1 2.3367(17) 2_655
N4 C8 1.361(3) .
C8 H8 0.9300 .
O3 H3A 0.8694 .
O3 H3B 0.8808 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cd1 N4 C8 N3 179.83(15) 2_655 .
C4 C2 C3 N1 1.8(3) . .
C4 C2 C1 O2 40.5(3) . .
C4 C2 C1 O1 -137.30(19) . .
C4 C6 C5 N1 2.4(3) . .
C4 C6 N2 C7 -150.2(2) . .
C4 C6 N2 N3 27.0(3) . .
C2 C4 C6 C5 1.2(3) . .
C2 C4 C6 N2 -178.51(17) . .
C2 C1 O1 Cd1 37.4(3) . .
C6 C4 C2 C3 -3.2(3) . .
C6 C4 C2 C1 173.56(17) . .
C6 N2 C7 N4 177.65(18) . .
C6 N2 N3 C8 -178.01(19) . .
C5 N1 C3 C2 1.7(3) . .
C5 C6 N2 C7 30.1(3) . .
C5 C6 N2 N3 -152.76(18) . .
C3 C2 C1 O2 -142.9(2) . .
C3 C2 C1 O1 39.4(3) . .
C3 N1 C5 C6 -3.8(3) . .
C1 C2 C3 N1 -174.9(2) . .
O2 C1 O1 Cd1 -140.20(17) . .
N2 C6 C5 N1 -177.86(19) . .
N2 C7 N4 Cd1 179.96(13) . 2_655
N2 C7 N4 C8 -0.1(2) . .
N2 N3 C8 N4 0.3(3) . .
C7 N2 N3 C8 -0.3(2) . .
C7 N4 C8 N3 -0.2(3) . .
N3 N2 C7 N4 0.2(2) . .
