A novel two-dimensional (4,4) network based on dinuclear cadmium secondary building units: poly[(μ~5~-benzene-1,4-diacetato)[μ~2~-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]
Wang, Jun; Xu, Xiao-Juan; Tao, Jian-Qing; Acta Crystallographica Section C 67 (2011) m137–m139; doi:10.1107/S0108270111011413

data_2018075
_publ_section_title
;
 A novel two-dimensional (4,4) network based on dinuclear cadmium
 secondary building units:
 poly[(\m~5~-benzene-1,4-diacetato)[\m~2~-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[(\m~5~-benzene-1,4-diacetato)[\m~2~-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       '\f and \w'
_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/[\s^2^(Fo^2^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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>2\s(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