Crystal structure of catena-poly[bromido-(μ2-pyrazine-2-carboxylato-κ3 N:N′,O)copper(II)], C10H6N4Cu2O4Br
Cuihong, Zhang; Xiaohu, Wei; Liguo, Yang; Zhenzhen, He; Jiaze, Wu; Hao, Liu; Xin, Li; Zongcheng, Miao; Zeitschrift für Kristallographie - New Crystal Structures 234 (2018) 23–24; doi:10.1515/ncrs-2018-0008

data_8105527
_publ_section_title
;
 Crystal structure of catena-poly[bromido-(\m2-pyrazine-2-carboxylato-\k3
 N:N&#x2032;,O)copper(II)], C10H6N4Cu2O4Br
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              23
_journal_page_last               24
_journal_paper_doi               10.1515/ncrs-2018-0008
_journal_volume                  234
_journal_year                    2018
_chemical_formula_sum            'C10 H6 Br Cu2 N4 O4'
_chemical_formula_weight         453.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7680(10)
_cell_length_b                   23.693(2)
_cell_length_c                   7.7301(11)
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.043
_cell_measurement_theta_min      20579
_cell_volume                     1239.6(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4841
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         1.719
_exptl_absorpt_coefficient_mu    6.676
_exptl_absorpt_correction_T_max  0.2861
_exptl_absorpt_correction_T_min  0.1492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.428
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.2861
_exptl_transmission_factor_min   0.1492
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0103(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0649P)^2^+1.6519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                933
_reflns_number_total             1095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0008_suppl.cif
_cod_data_source_block           spherical
_cod_original_cell_volume        1239.5(3)
_cod_database_code               8105527
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.149
_shelx_estimated_absorpt_t_max   0.286