#------------------------------------------------------------------------------
#$Date: 2022-06-27 11:49:56 +0300 (Mon, 27 Jun 2022) $
#$Revision: 276279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105527.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8105527
loop_
_publ_author_name
'Cuihong, Zhang'
'Xiaohu, Wei'
'Liguo, Yang'
'Zhenzhen, He'
'Jiaze, Wu'
'Hao, Liu'
'Xin, Li'
'Zongcheng, Miao'
_publ_section_title
;
 Crystal structure of catena-poly[bromido-(\m2-pyrazine-2-carboxylato-\k3
 N:N′,O)copper(II)], C10H6N4Cu2O4Br
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0649P)²+1.6519P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.149
_shelx_estimated_absorpt_t_max   0.286
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.000000 1.000000 1.000000 0.0276(4) Uani 1 2 d S . P . .
Br1 Br 0.82422(14) 0.750000 0.96768(11) 0.0395(4) Uani 1 2 d S T P . .
N1 N 0.1513(7) 0.9285(2) 1.0243(5) 0.0275(11) Uani 1 1 d . . . . .
N2 N 0.3354(7) 0.8248(2) 0.9913(6) 0.0332(12) Uani 1 1 d . . . . .
Cu2 Cu 0.47001(19) 0.750000 0.96815(16) 0.0448(4) Uani 1 2 d S T P . .
O1 O 0.0675(6) 0.99214(16) 0.7565(5) 0.0310(9) Uani 1 1 d . . . . .
O2 O 0.2178(6) 0.93310(18) 0.5733(5) 0.0390(10) Uani 1 1 d . . . . .
C1 C 0.1608(7) 0.9476(2) 0.7192(6) 0.0269(12) Uani 1 1 d . . . . .
C2 C 0.2063(8) 0.9091(2) 0.8692(7) 0.0276(12) Uani 1 1 d . . . . .
C3 C 0.2965(8) 0.8572(2) 0.8535(8) 0.0320(13) Uani 1 1 d . . . . .
H3 H 0.331341 0.844318 0.744021 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2860(8) 0.8455(2) 1.1470(8) 0.0348(13) Uani 1 1 d . . . . .
H4 H 0.314624 0.824568 1.245711 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1928(8) 0.8975(2) 1.1638(7) 0.0326(13) Uani 1 1 d . . . . .
H5 H 0.159048 0.910797 1.273086 0.039 Uiso 1 1 calc R U . . .
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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O1 180.0 . 5_577
O1 Cu1 N1 96.36(17) . 5_577
O1 Cu1 N1 83.64(17) 5_577 5_577
O1 Cu1 N1 83.64(17) . .
O1 Cu1 N1 96.36(17) 5_577 .
N1 Cu1 N1 180.0(3) 5_577 .
C5 N1 C2 118.5(5) . .
C5 N1 Cu1 130.8(4) . .
C2 N1 Cu1 110.6(4) . .
C3 N2 C4 117.1(5) . .
C3 N2 Cu2 121.7(4) . .
C4 N2 Cu2 121.1(4) . .
N2 Cu2 N2 124.7(3) . 8_575
N2 Cu2 Br1 117.10(15) . .
N2 Cu2 Br1 117.10(15) 8_575 .
C1 O1 Cu1 114.7(3) . .
O2 C1 O1 126.5(5) . .
O2 C1 C2 117.9(5) . .
O1 C1 C2 115.6(4) . .
N1 C2 C3 120.6(5) . .
N1 C2 C1 115.2(5) . .
C3 C2 C1 124.2(5) . .
N2 C3 C2 121.9(5) . .
N2 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
N2 C4 C5 121.3(5) . .
N2 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
N1 C5 C4 120.5(5) . .
N1 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.946(4) .
Cu1 O1 1.946(4) 5_577
Cu1 N1 1.988(5) 5_577
Cu1 N1 1.988(5) .
Br1 Cu2 2.3973(16) .
N1 C5 1.334(7) .
N1 C2 1.337(7) .
N2 C3 1.339(8) .
N2 C4 1.341(7) .
N2 Cu2 2.001(5) .
O1 C1 1.263(7) .
O2 C1 1.240(6) .
C1 C2 1.507(7) .
C2 C3 1.379(8) .
C3 H3 0.9300 .
C4 C5 1.391(9) .
C4 H4 0.9300 .
C5 H5 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 Br1 0.93 2.77 3.557(6) 143.0 6_557 yes
C4 H4 Br1 0.93 2.83 3.749(6) 167.9 6_558 yes
C5 H5 O2 0.93 2.41 3.281(7) 155.1 1_556 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 O1 C1 O2 179.3(4) . . . .
Cu1 O1 C1 C2 -1.0(6) . . . .
C5 N1 C2 C3 2.6(8) . . . .
Cu1 N1 C2 C3 -173.7(4) . . . .
C5 N1 C2 C1 -177.9(4) . . . .
Cu1 N1 C2 C1 5.8(5) . . . .
O2 C1 C2 N1 176.3(5) . . . .
O1 C1 C2 N1 -3.4(7) . . . .
O2 C1 C2 C3 -4.2(8) . . . .
O1 C1 C2 C3 176.1(5) . . . .
C4 N2 C3 C2 -1.2(9) . . . .
Cu2 N2 C3 C2 -179.1(4) . . . .
N1 C2 C3 N2 -1.1(9) . . . .
C1 C2 C3 N2 179.4(5) . . . .
C3 N2 C4 C5 2.0(9) . . . .
Cu2 N2 C4 C5 179.9(4) . . . .
C2 N1 C5 C4 -1.8(8) . . . .
Cu1 N1 C5 C4 173.6(4) . . . .
N2 C4 C5 N1 -0.5(9) . . . .
