The crystal structure of catena-poly[bis-(3,5-dinitro-1,2,4-triazolato-κ2 N:O)-(μ2-1,4-bis(1-imidazolyl)benzene-κ2 N:N′)copper(II)], C16H10CuN14O8
Yajin, Li; Wuxi, Xie; Kuanguang, Song; Yu, Zhao; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1407–1408; doi:10.1515/ncrs-2020-0338

data_8105479
_publ_section_title
;
 The crystal structure of
 catena-poly[bis-(3,5-dinitro-1,2,4-triazolato-\k2
 N:O)-(\m2-1,4-bis(1-imidazolyl)benzene-\k2 N:N&#x2032;)copper(II)],
 C16H10CuN14O8
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1407
_journal_page_last               1408
_journal_paper_doi               10.1515/ncrs-2020-0338
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C16 H10 Cu N14 O8'
_chemical_formula_weight         589.92
_chemical_name_systematic
;
catena-poly[bis-(3,5-dinitro-1,2,4-triazolato-?^2^<i>N</i>^1^:<i>O</i>^1^)-
(\m~2~-1,4-bis(1-imidazolyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3^)copper(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 97.3040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4851(13)
_cell_length_b                   12.3808(12)
_cell_length_c                   13.2151(13)
_cell_measurement_reflns_used    3591
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.24
_cell_volume                     2188.4(4)
_computing_cell_refinement       'Bruker [1]'
_computing_data_collection       'Bruker [1]'
_computing_data_reduction        'Bruker [1]'
_computing_molecular_graphics    'Diamond 4.0 [4]'
_computing_structure_refinement  'SHELXL [3]'
_computing_structure_solution    'SHELXT [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6462
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.241
_exptl_absorpt_coefficient_mu    1.079
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0310
_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/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2170
_reflns_number_total             2487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0338_suppl.cif
_cod_data_source_block           2018dy9211_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8105479
_shelx_shelxl_version_number     2016/6