Crystal structure of poly[(μ 4-benzene-1,2,4,5-tetracarboxylato)-bis(μ 2-adipohydrazide)dicadmium], C11H15N4O6Cd
Long, Yuhong; Hu, Xiaoyu; Ran, Jingwen; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 1291–1293; doi:10.1515/ncrs-2021-0309

data_8104588
_publ_section_title
;
 Crystal structure of poly[(\m 4-benzene-1,2,4,5-tetracarboxylato)-bis(\m
 2-adipohydrazide)dicadmium], C11H15N4O6Cd
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1291
_journal_page_last               1293
_journal_paper_doi               10.1515/ncrs-2021-0309
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C11 H15 Cd N4 O6'
_chemical_formula_sum            'C11 H15 Cd N4 O6'
_chemical_formula_weight         411.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_cell_length_b                   10.3933(14)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.606
_cell_volume                     1372.1(3)
_computing_cell_refinement       'Bruker SMART [1]'
_computing_data_collection       'Bruker SMART [1]'
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_computing_molecular_graphics    'Diamond 4.0 [4]'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL [2]'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apexiii'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
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_diffrn_reflns_point_group_measured_fraction_full 0.990
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_diffrn_source                   'Mo X-ray Source'
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_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00046(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0477
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2324
_reflns_number_total             2966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0309_suppl.cif
_cod_data_source_block           t
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8104588
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.658
_shelx_res_checksum              28902
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