#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/80/2018075.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_2018075
loop_
_publ_author_name
'Wang, Jun'
'Xu, Xiao-Juan'
'Tao, Jian-Qing'
_publ_section_title
;
 A novel two-dimensional (4,4) network based on dinuclear cadmium
 secondary building units:
 poly[(μ₅-benzene-1,4-diacetato)[μ₂-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]
;
_journal_coeditor_code           QS3003
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m137
_journal_page_last               m139
_journal_paper_doi               10.1107/S0108270111011413
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C10 H8 O4) (C8 H12 N6)]'
_chemical_formula_moiety         'C18 H20 Cd N6 O4'
_chemical_formula_sum            'C18 H20 Cd N6 O4'
_chemical_formula_weight         496.81
_chemical_name_systematic
;
poly[(μ₅-benzene-1,4-diacetato)[μ₂-1,4-bis(1,2,4-triazol-
1-yl)butane]cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.866(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8072(5)
_cell_length_b                   17.1235(9)
_cell_length_c                   14.6837(6)
_cell_measurement_reflns_used    5534
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.16
_cell_volume                     1892.68(17)
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART? CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9517
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.693
_refine_ls_extinction_coef       constr
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                2930
_reflns_number_total             3380
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qs3003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N4 0.7533(3) 0.40203(12) 0.97579(19) 0.0372(5) Uani d . 1 . .
C C7 0.9193(4) 0.39807(18) 1.0123(3) 0.0491(7) Uani d . 1 . .
H H7 1.0191 0.3910 1.0914 0.059 Uiso calc R 1 . .
N N5 0.9295(3) 0.40501(15) 0.9278(2) 0.0555(7) Uani d . 1 . .
C C8 0.6561(4) 0.41168(15) 0.8605(3) 0.0416(6) Uani d . 1 . .
N N6 0.7559(3) 0.41408(11) 0.82959(19) 0.0388(5) Uani d . 1 . .
C C6 0.7063(4) 0.43112(16) 0.7140(2) 0.0439(6) Uani d . 1 . .
Cd Cd1 0.672989(19) 0.413547(9) 0.093614(13) 0.02599(8) Uani d . 1 . .
O O1 0.9121(2) 0.31542(10) 0.22481(15) 0.0437(4) Uani d . 1 . .
O O2 0.9654(2) 0.44107(10) 0.25622(15) 0.0395(4) Uani d . 1 . .
O O3 1.4234(2) 0.32343(10) 0.95406(15) 0.0416(4) Uani d . 1 . .
O O4 1.3812(2) 0.44795(10) 0.92418(15) 0.0475(5) Uani d . 1 . .
N N1 0.5945(3) 0.38750(13) 0.21005(18) 0.0372(5) Uani d . 1 . .
N N2 0.4250(3) 0.37661(13) 0.26298(19) 0.0422(5) Uani d . 1 . .
N N3 0.5930(3) 0.34905(11) 0.35077(17) 0.0332(4) Uani d . 1 . .
C C1 0.4337(4) 0.39860(15) 0.1806(2) 0.0378(6) Uani d . 1 . .
H H1 0.3374 0.4199 0.1084 0.045 Uiso calc R 1 . .
C C2 0.6891(3) 0.35636(15) 0.3173(2) 0.0396(6) Uani d . 1 . .
H H2 0.8076 0.3416 0.3629 0.048 Uiso calc R 1 . .
C C3 0.6424(3) 0.31997(14) 0.4616(2) 0.0381(6) Uani d . 1 . .
H H3A 0.7525 0.2908 0.5042 0.046 Uiso calc R 1 . .
H H3B 0.5510 0.2849 0.4445 0.046 Uiso calc R 1 . .
C C4 0.6657(3) 0.38653(15) 0.5381(2) 0.0338(5) Uani d . 1 . .
H H4A 0.5630 0.4206 0.4903 0.041 Uiso calc R 1 . .
H H4B 0.7692 0.4167 0.5647 0.041 Uiso calc R 1 . .
C C5 0.6885(3) 0.35974(14) 0.6472(2) 0.0344(5) Uani d . 1 . .
H H5A 0.5862 0.3293 0.6223 0.041 Uiso calc R 1 . .
H H5B 0.7936 0.3273 0.6979 0.041 Uiso calc R 1 . .
H H6A 0.7956 0.4654 0.7263 0.041 Uiso d R 1 . .
H H6B 0.5944 0.4591 0.6664 0.041 Uiso d R 1 . .
C C9 1.0126(3) 0.37081(14) 0.2853(2) 0.0305(5) Uani d . 1 . .
C C10 1.1984(3) 0.35538(15) 0.4023(2) 0.0375(6) Uani d . 1 . .
H H10A 1.2402 0.3047 0.3998 0.045 Uiso calc R 1 . .
H H10B 1.2802 0.3949 0.4153 0.045 Uiso calc R 1 . .
C C11 1.1911(3) 0.35738(14) 0.5017(2) 0.0323(5) Uani d . 1 . .
C C12 1.1880(4) 0.28948(15) 0.5520(2) 0.0464(7) Uani d . 1 . .
H H12 1.1967 0.2414 0.5265 0.056 Uiso calc R 1 . .
C C13 1.1724(4) 0.29185(15) 0.6388(2) 0.0455(7) Uani d . 1 . .
H H13 1.1726 0.2453 0.6717 0.055 Uiso calc R 1 . .
C C14 1.1564(3) 0.36186(13) 0.67815(19) 0.0298(5) Uani d . 1 . .
C C15 1.1600(4) 0.43003(14) 0.6287(2) 0.0385(6) Uani d . 1 . .
H H15 1.1505 0.4780 0.6539 0.046 Uiso calc R 1 . .
C C16 1.1776(4) 0.42781(14) 0.5424(2) 0.0385(6) Uani d . 1 . .
H H16 1.1804 0.4744 0.5110 0.046 Uiso calc R 1 . .
C C17 1.1427(3) 0.36511(14) 0.7745(2) 0.0328(5) Uani d . 1 . .
H H17A 1.0947 0.3164 0.7769 0.039 Uiso calc R 1 . .
H H17B 1.0634 0.4070 0.7585 0.039 Uiso calc R 1 . .
C C18 1.3254(3) 0.37895(15) 0.89228(19) 0.0283(5) Uani d . 1 . .
H H8 0.533(4) 0.4153(14) 0.804(3) 0.052(9) Uiso d . 1 . .
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'
Cd Cd -0.8075 1.2024 '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'
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
_geom_angle_publ_flag
C8 N4 C7 . . 102.2(2) ?
C8 N4 Cd1 . 1_556 129.44(18) ?
C7 N4 Cd1 . 1_556 127.35(18) ?
N5 C7 N4 . . 115.0(3) ?
N5 C7 H7 . . 122.5 ?
N4 C7 H7 . . 122.5 ?
C7 N5 N6 . . 102.2(2) ?
N4 C8 N6 . . 111.2(2) ?
N4 C8 H8 . . 128.3(18) ?
N6 C8 H8 . . 120.5(18) ?
C8 N6 N5 . . 109.4(2) ?
C8 N6 C6 . . 129.6(2) ?
N5 N6 C6 . . 120.8(2) ?
N6 C6 C5 . . 114.0(2) ?
N6 C6 H6A . . 108.4 ?
C5 C6 H6A . . 109.0 ?
N6 C6 H6B . . 108.5 ?
C5 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.7 ?
O2 Cd1 N4 . 1_554 89.90(7) ?
O2 Cd1 N1 . . 93.20(7) ?
N4 Cd1 N1 1_554 . 164.07(8) ?
O2 Cd1 O4 . 1_454 153.73(7) ?
N4 Cd1 O4 1_554 1_454 89.83(7) ?
N1 Cd1 O4 . 1_454 94.22(7) ?
O2 Cd1 O4 . 3_766 87.29(6) ?
N4 Cd1 O4 1_554 3_766 99.17(7) ?
N1 Cd1 O4 . 3_766 96.59(7) ?
O4 Cd1 O4 1_454 3_766 66.84(7) ?
O2 Cd1 O3 . 1_454 153.22(6) ?
N4 Cd1 O3 1_554 1_454 87.58(7) ?
N1 Cd1 O3 . 1_454 82.62(7) ?
O4 Cd1 O3 1_454 1_454 52.97(5) ?
O4 Cd1 O3 3_766 1_454 119.43(6) ?
O2 Cd1 O1 . . 54.00(6) ?
N4 Cd1 O1 1_554 . 85.33(7) ?
N1 Cd1 O1 . . 83.89(7) ?
O4 Cd1 O1 1_454 . 152.00(6) ?
O4 Cd1 O1 3_766 . 141.16(6) ?
O3 Cd1 O1 1_454 . 99.21(6) ?
C9 O1 Cd1 . . 87.72(14) ?
C9 O2 Cd1 . . 95.64(14) ?
C18 O3 Cd1 . 1_656 91.11(14) ?
C18 O4 Cd1 . 1_656 95.84(14) ?
C18 O4 Cd1 . 3_766 150.54(15) ?
Cd1 O4 Cd1 1_656 3_766 113.16(7) ?
C2 N1 C1 . . 102.8(2) ?
C2 N1 Cd1 . . 129.93(17) ?
C1 N1 Cd1 . . 127.22(17) ?
C1 N2 N3 . . 102.5(2) ?
C2 N3 N2 . . 109.38(19) ?
C2 N3 C3 . . 130.1(2) ?
N2 N3 C3 . . 120.53(18) ?
N2 C1 N1 . . 114.4(2) ?
N2 C1 H1 . . 122.8 ?
N1 C1 H1 . . 122.8 ?
N3 C2 N1 . . 111.0(2) ?
N3 C2 H2 . . 124.5 ?
N1 C2 H2 . . 124.5 ?
N3 C3 C4 . . 110.9(2) ?
N3 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
N3 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C3 C4 C5 . . 113.6(2) ?
C3 C4 H4A . . 108.8 ?
C5 C4 H4A . . 108.8 ?
C3 C4 H4B . . 108.8 ?
C5 C4 H4B . . 108.8 ?
H4A C4 H4B . . 107.7 ?
C6 C5 C4 . . 108.36(19) ?
C6 C5 H5A . . 110.0 ?
C4 C5 H5A . . 110.0 ?
C6 C5 H5B . . 110.0 ?
C4 C5 H5B . . 110.0 ?
H5A C5 H5B . . 108.4 ?
O1 C9 O2 . . 122.4(2) ?
O1 C9 C10 . . 120.1(2) ?
O2 C9 C10 . . 117.4(2) ?
C11 C10 C9 . . 108.84(18) ?
C11 C10 H10A . . 109.9 ?
C9 C10 H10A . . 109.9 ?
C11 C10 H10B . . 109.9 ?
C9 C10 H10B . . 109.9 ?
H10A C10 H10B . . 108.3 ?
C16 C11 C12 . . 117.3(2) ?
C16 C11 C10 . . 120.8(2) ?
C12 C11 C10 . . 121.8(2) ?
C13 C12 C11 . . 121.4(2) ?
C13 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
C12 C13 C14 . . 121.4(2) ?
C12 C13 H13 . . 119.3 ?
C14 C13 H13 . . 119.3 ?
C13 C14 C15 . . 117.6(2) ?
C13 C14 C17 . . 121.8(2) ?
C15 C14 C17 . . 120.6(2) ?
C14 C15 C16 . . 121.1(2) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C11 C16 C15 . . 121.3(2) ?
C11 C16 H16 . . 119.4 ?
C15 C16 H16 . . 119.4 ?
C14 C17 C18 . . 109.06(18) ?
C14 C17 H17A . . 109.9 ?
C18 C17 H17A . . 109.9 ?
C14 C17 H17B . . 109.9 ?
C18 C17 H17B . . 109.9 ?
H17A C17 H17B . . 108.3 ?
O3 C18 O4 . . 120.0(2) ?
O3 C18 C17 . . 120.8(2) ?
O4 C18 C17 . . 119.1(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N4 C8 . 1.316(3) ?
N4 C7 . 1.351(4) ?
N4 Cd1 1_556 2.324(2) ?
C7 N5 . 1.311(4) ?
C7 H7 . 0.9300 ?
N5 N6 . 1.362(3) ?
C8 N6 . 1.317(3) ?
C8 H8 . 0.93(3) ?
N6 C6 . 1.464(3) ?
C6 C5 . 1.505(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9690 ?
Cd1 O2 . 2.3171(17) ?
Cd1 N4 1_554 2.324(2) ?
Cd1 N1 . 2.3243(19) ?
Cd1 O4 1_454 2.3662(17) ?
Cd1 O4 3_766 2.4077(17) ?
Cd1 O3 1_454 2.4780(17) ?
Cd1 O1 . 2.4984(17) ?
O1 C9 . 1.240(3) ?
O2 C9 . 1.261(3) ?
O3 C18 . 1.238(3) ?
O3 Cd1 1_656 2.4780(17) ?
O4 C18 . 1.260(3) ?
O4 Cd1 1_656 2.3662(17) ?
O4 Cd1 3_766 2.4077(17) ?
N1 C2 . 1.323(3) ?
N1 C1 . 1.355(3) ?
N2 C1 . 1.320(3) ?
N2 N3 . 1.369(3) ?
N3 C2 . 1.320(3) ?
N3 C3 . 1.456(3) ?
C1 H1 . 0.9300 ?
C2 H2 . 0.9300 ?
C3 C4 . 1.511(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.539(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C9 C10 . 1.526(3) ?
C10 C11 . 1.506(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C16 . 1.389(3) ?
C11 C12 . 1.388(4) ?
C12 C13 . 1.380(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.382(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.387(3) ?
C14 C17 . 1.506(3) ?
C15 C16 . 1.385(4) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.512(3) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
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
C3 H3B O3 4_465 0.97 2.29 3.220(3) 159.6
