#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:41:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/13/7231356.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_7231356
loop_
_publ_author_name
'Deng, Shu-Qi'
'Mo, Xiao-Jing'
'Feng, Yin'
'Cai, Song-Liang'
'Zhang, Wei-Guang'
'Zheng, Sheng-Run'
_publ_section_title
;
 Construction of d10 metal coordination polymers based on in situ formed
 3,5-di(1H-1,2,4-triazol-1-yl)benzoic acid from different precursors:
 influence of in situ hydrolysis reactions on assembly process
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5531
_journal_paper_doi               10.1039/C8CE01233D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C22 H14 Cd N12 O4'
_chemical_formula_weight         622.85
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.254(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.174(8)
_cell_length_b                   11.395(9)
_cell_length_c                   10.554(8)
_cell_measurement_reflns_used    1239
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.312
_cell_measurement_theta_min      3.844
_cell_volume                     1082.1(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5676
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.264
_exptl_absorpt_coefficient_mu    1.073
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0291
_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)+(0.0432P)²+0.8227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1733
_reflns_number_total             2106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01233d2.cif
_cod_data_source_block           2Cd
_cod_depositor_comments
'Adding full bibliography for 7231353--7231359.cif.'
_cod_database_code               7231356
_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.
;
_shelx_estimated_absorpt_t_min   0.814
_shelx_estimated_absorpt_t_max   0.847
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.0000 0.02591(13) Uani 1 2 d S . P . .
N4 N 1.1666(3) 0.7117(2) 0.4662(2) 0.0297(6) Uani 1 1 d . . . . .
C3 C 0.8521(3) 0.6202(3) 0.6126(3) 0.0273(6) Uani 1 1 d . . . . .
N6 N 1.3680(3) 0.8178(3) 0.4887(3) 0.0398(7) Uani 1 1 d . . . . .
C6 C 0.9253(3) 0.6312(3) 0.3707(3) 0.0278(6) Uani 1 1 d . . . . .
H6A H 0.9504 0.6356 0.2896 0.033 Uiso 1 1 calc R U . . .
C5 C 1.0256(3) 0.6655(3) 0.4799(3) 0.0278(7) Uani 1 1 d . . . . .
C7 C 0.7866(3) 0.5903(3) 0.3840(3) 0.0303(7) Uani 1 1 d . . . . .
N3 N 0.8132(3) 0.6084(2) 0.7364(2) 0.0281(6) Uani 1 1 d . . . . .
N1 N 0.6849(3) 0.5846(3) 0.8883(2) 0.0380(7) Uani 1 1 d . . . . .
C8 C 0.7499(3) 0.5857(3) 0.5050(3) 0.0332(7) Uani 1 1 d . . . . .
H8A H 0.6564 0.5594 0.5139 0.040 Uiso 1 1 calc R U . . .
N2 N 0.9157(3) 0.5840(3) 0.8452(2) 0.0358(6) Uani 1 1 d . . . . .
C2 C 0.6777(4) 0.6084(3) 0.7653(3) 0.0371(8) Uani 1 1 d . . . . .
H2A H 0.5901 0.6231 0.7064 0.045 Uiso 1 1 calc R U . . .
C1 C 0.8325(4) 0.5711(3) 0.9327(3) 0.0366(8) Uani 1 1 d . . . . .
H1A H 0.8723 0.5540 1.0186 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9911(3) 0.6599(3) 0.6021(3) 0.0289(7) Uani 1 1 d . . . . .
H4A H 1.0598 0.6824 0.6749 0.035 Uiso 1 1 calc R U . . .
N5 N 1.2344(3) 0.6782(3) 0.3671(3) 0.0394(7) Uani 1 1 d . . . . .
C9 C 1.2484(4) 0.7939(3) 0.5363(3) 0.0354(7) Uani 1 1 d . . . . .
H9A H 1.2247 0.8296 0.6089 0.043 Uiso 1 1 calc R U . . .
C10 C 1.3539(4) 0.7439(3) 0.3866(3) 0.0425(8) Uani 1 1 d . . . . .
H10A H 1.4241 0.7401 0.3339 0.051 Uiso 1 1 calc R U . . .
O2 O 0.6775(4) 0.5697(4) 0.1649(3) 0.0805(11) Uani 1 1 d . . . . .
C11 C 0.6787(4) 0.5410(5) 0.2705(4) 0.0591(12) Uani 1 1 d . . . . .
O1 O 0.5328(10) 0.5677(12) 0.2741(9) 0.137(3) Uani 0.5 1 d . U P A 1
O1' O 0.6293(5) 0.4333(4) 0.2985(4) 0.0381(11) Uani 0.5 1 d . U P A 2
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'
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'
Cd Cd -0.8075 1.2024 '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
O2 Cd1 O2 180.0 . 3_665
O2 Cd1 N6 89.16(14) . 2_745
O2 Cd1 N6 90.84(14) 3_665 2_745
O2 Cd1 N6 90.84(14) . 4_475
O2 Cd1 N6 89.16(14) 3_665 4_475
N6 Cd1 N6 180.0 2_745 4_475
O2 Cd1 N1 76.78(12) . 1_554
O2 Cd1 N1 103.22(12) 3_665 1_554
N6 Cd1 N1 88.54(11) 2_745 1_554
N6 Cd1 N1 91.46(11) 4_475 1_554
O2 Cd1 N1 103.22(12) . 3_666
O2 Cd1 N1 76.78(12) 3_665 3_666
N6 Cd1 N1 91.46(11) 2_745 3_666
N6 Cd1 N1 88.54(11) 4_475 3_666
N1 Cd1 N1 180.0 1_554 3_666
C9 N4 N5 109.2(3) . .
C9 N4 C5 128.8(3) . .
N5 N4 C5 121.9(3) . .
C8 C3 C4 121.2(3) . .
C8 C3 N3 118.4(3) . .
C4 C3 N3 120.4(3) . .
C9 N6 C10 102.6(3) . .
C9 N6 Cd1 127.5(2) . 2_755
C10 N6 Cd1 123.2(2) . 2_755
C7 C6 C5 119.0(3) . .
C7 C6 H6A 120.5 . .
C5 C6 H6A 120.5 . .
C4 C5 C6 121.7(3) . .
C4 C5 N4 119.1(3) . .
C6 C5 N4 119.2(3) . .
C8 C7 C6 119.9(3) . .
C8 C7 C11 118.7(3) . .
C6 C7 C11 121.2(3) . .
C2 N3 N2 109.1(2) . .
C2 N3 C3 128.2(3) . .
N2 N3 C3 122.4(2) . .
C2 N1 C1 102.6(3) . .
C2 N1 Cd1 130.6(2) . 1_556
C1 N1 Cd1 122.0(2) . 1_556
C7 C8 C3 120.0(3) . .
C7 C8 H8A 120.0 . .
C3 C8 H8A 120.0 . .
C1 N2 N3 102.4(3) . .
N1 C2 N3 110.8(3) . .
N1 C2 H2A 124.6 . .
N3 C2 H2A 124.6 . .
N2 C1 N1 115.0(3) . .
N2 C1 H1A 122.5 . .
N1 C1 H1A 122.5 . .
C5 C4 C3 118.2(3) . .
C5 C4 H4A 120.9 . .
C3 C4 H4A 120.9 . .
C10 N5 N4 102.2(3) . .
N6 C9 N4 110.7(3) . .
N6 C9 H9A 124.6 . .
N4 C9 H9A 124.6 . .
N5 C10 N6 115.3(3) . .
N5 C10 H10A 122.4 . .
N6 C10 H10A 122.4 . .
C11 O2 Cd1 120.4(3) . .
O2 C11 O1 97.9(6) . .
O2 C11 O1' 121.5(4) . .
O2 C11 C7 122.8(4) . .
O1 C11 C7 112.7(5) . .
O1' C11 C7 111.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.282(3) .
Cd1 O2 2.282(3) 3_665
Cd1 N6 2.395(3) 2_745
Cd1 N6 2.395(3) 4_475
Cd1 N1 2.444(3) 1_554
Cd1 N1 2.444(3) 3_666
N4 C9 1.331(4) .
N4 N5 1.372(4) .
N4 C5 1.430(4) .
C3 C8 1.381(4) .
C3 C4 1.378(4) .
C3 N3 1.427(4) .
N6 C9 1.321(4) .
N6 C10 1.354(4) .
N6 Cd1 2.395(3) 2_755
C6 C7 1.388(4) .
C6 C5 1.383(4) .
C6 H6A 0.9300 .
C5 C4 1.388(4) .
C7 C8 1.384(4) .
C7 C11 1.506(5) .
N3 C2 1.336(4) .
N3 N2 1.363(3) .
N1 C2 1.315(4) .
N1 C1 1.353(4) .
N1 Cd1 2.444(3) 1_556
C8 H8A 0.9300 .
N2 C1 1.316(4) .
C2 H2A 0.9300 .
C1 H1A 0.9300 .
C4 H4A 0.9300 .
N5 C10 1.310(4) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
O2 C11 1.159(5) .
C11 O1 1.381(10) .
C11 O1' 1.361(7) .
