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#$Date: 2023-03-23 11:52:59 +0200 (Thu, 23 Mar 2023) $
#$Revision: 282012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106961.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_8106961
loop_
_publ_author_name
'Liang, En-Xiang'
'He, Bin-Hong'
'Xu, Yi-Xue'
'Yi, Jian-Min'
'Ren, Shao'
_publ_section_title
;
 Crystal structure of poly[(μ2-biphenyl-2,2′-dicarboxylato-κ4
 O,O′:O′′,O′′′)(μ2-4,4′-bipyridine-κ2
 N:N′)copper(II)], C24H16CuN2O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              635
_journal_page_last               636
_journal_paper_doi               10.1515/ncrs-2015-0220
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C24 H16 Cu N2 O4'
_chemical_formula_sum            'C24 H16 Cu N2 O4'
_chemical_formula_weight         459.93
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.095(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.262(7)
_cell_length_b                   9.530(3)
_cell_length_c                   11.444(3)
_cell_measurement_reflns_used    3490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.26
_cell_volume                     1967.3(11)
_computing_cell_refinement       APEX2-2005
_computing_data_collection       APEX2-2005
_computing_data_reduction        'SAINT-2005 '
_computing_molecular_graphics    'SHELXTL-2008 [7]'
_computing_publication_material  'SHELXTL-2008 [7]'
_computing_structure_refinement  'SHELXTL-2008 [7]'
_computing_structure_solution    'SHELXTL-2008 [7]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5413
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0782P)²+0.0876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                1592
_reflns_number_total             1752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0220_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1967.2(11)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               8106961
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.13362(12) 0.8242(2) 0.0947(2) 0.0385(6) Uani 1 1 d . . .
H1 H 1.1236 0.8131 0.1657 0.046 Uiso 1 1 calc R . .
C2 C 1.19834(11) 0.7660(2) 0.1016(2) 0.0399(5) Uani 1 1 d . . .
H2 H 1.2307 0.7182 0.1769 0.048 Uiso 1 1 calc R . .
C3 C 1.21491(9) 0.77847(19) -0.00251(19) 0.0268(4) Uani 1 1 d . . .
C4 C 1.16344(11) 0.8503(3) -0.1129(2) 0.0400(5) Uani 1 1 d . . .
H4 H 1.1710 0.8593 -0.1868 0.048 Uiso 1 1 calc R . .
C5 C 1.10126(11) 0.9080(2) -0.1113(2) 0.0373(5) Uani 1 1 d . . .
H5 H 1.0686 0.9583 -0.1845 0.045 Uiso 1 1 calc R . .
C6 C 0.93276(11) 0.7798(2) 0.03887(19) 0.0289(4) Uani 1 1 d . . .
C7 C 0.90927(10) 0.67578(18) 0.11182(18) 0.0257(4) Uani 1 1 d . . .
C8 C 0.83343(11) 0.6557(2) 0.0667(2) 0.0336(5) Uani 1 1 d . . .
H8 H 0.8004 0.6995 -0.0105 0.040 Uiso 1 1 calc R . .
C9 C 0.80596(12) 0.5725(2) 0.1334(2) 0.0372(5) Uani 1 1 d . . .
H9 H 0.7551 0.5632 0.1030 0.045 Uiso 1 1 calc R . .
C10 C 0.85472(16) 0.50331(18) 0.2454(3) 0.0373(6) Uani 1 1 d . . .
H10 H 0.8368 0.4465 0.2907 0.045 Uiso 1 1 calc R . .
C11 C 0.93030(15) 0.5184(2) 0.2904(2) 0.0330(5) Uani 1 1 d . . .
H11 H 0.9628 0.4696 0.3649 0.040 Uiso 1 1 calc R . .
C12 C 0.95885(10) 0.60570(17) 0.22599(17) 0.0256(4) Uani 1 1 d . . .
Cu1 Cu 1.0000 1.0000 0.0000 0.02283(17) Uani 1 2 d S . .
N1 N 1.08545(9) 0.89552(16) -0.01008(17) 0.0286(4) Uani 1 1 d . . .
O1 O 0.99232(7) 0.85041(14) 0.10693(13) 0.0319(3) Uani 1 1 d . . .
O2 O 0.89300(10) 0.80078(18) -0.07992(15) 0.0495(5) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
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
N1 C1 C2 122.53(19) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 120.59(19) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 116.55(17) . .
C2 C3 C3 122.3(2) . 7_765
C4 C3 C3 121.1(2) . 7_765
C5 C4 C3 119.53(19) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 123.62(19) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
O2 C6 O1 122.73(18) . .
O2 C6 C7 120.12(18) . .
O1 C6 C7 117.01(16) . .
C8 C7 C12 118.75(17) . .
C8 C7 C6 117.29(17) . .
C12 C7 C6 123.84(17) . .
C9 C8 C7 121.86(19) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C10 C9 C8 119.3(2) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 120.0(2) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 121.2(2) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C11 C12 C7 118.77(18) . .
C11 C12 C12 117.68(18) . 2_755
C7 C12 C12 123.14(18) . 2_755
O1 Cu1 O1 179.999(1) 5_775 .
O1 Cu1 N1 90.52(6) 5_775 .
O1 Cu1 N1 89.48(6) . .
O1 Cu1 N1 89.48(6) 5_775 5_775
O1 Cu1 N1 90.52(6) . 5_775
N1 Cu1 N1 180.00(5) . 5_775
C1 N1 C5 117.14(16) . .
C1 N1 Cu1 119.21(14) . .
C5 N1 Cu1 123.16(13) . .
C6 O1 Cu1 109.03(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.336(3) .
C1 C2 1.393(3) .
C1 H1 0.9300 .
C2 C3 1.382(3) .
C2 H2 0.9300 .
C3 C4 1.397(3) .
C3 C3 1.498(3) 7_765
C4 C5 1.382(3) .
C4 H4 0.9300 .
C5 N1 1.341(3) .
C5 H5 0.9300 .
C6 O2 1.241(2) .
C6 O1 1.288(2) .
C6 C7 1.506(3) .
C7 C8 1.394(3) .
C7 C12 1.402(3) .
C8 C9 1.381(3) .
C8 H8 0.9300 .
C9 C10 1.379(4) .
C9 H9 0.9300 .
C10 C11 1.383(4) .
C10 H10 0.9300 .
C11 C12 1.400(3) .
C11 H11 0.9300 .
C12 C12 1.499(4) 2_755
Cu1 O1 1.9306(13) 5_775
Cu1 O1 1.9306(13) .
Cu1 N1 2.0455(16) .
Cu1 N1 2.0455(16) 5_775
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
N1 C1 C2 C3 -0.8(4) . . . .
C1 C2 C3 C4 -0.6(3) . . . .
C1 C2 C3 C3 177.9(2) . . . 7_765
C2 C3 C4 C5 2.1(3) . . . .
C3 C3 C4 C5 -176.5(2) 7_765 . . .
C3 C4 C5 N1 -2.3(4) . . . .
O2 C6 C7 C8 -29.3(3) . . . .
O1 C6 C7 C8 146.34(18) . . . .
O2 C6 C7 C12 154.81(19) . . . .
O1 C6 C7 C12 -29.5(3) . . . .
C12 C7 C8 C9 2.1(3) . . . .
C6 C7 C8 C9 -174.03(18) . . . .
C7 C8 C9 C10 -2.2(3) . . . .
C8 C9 C10 C11 0.5(3) . . . .
C9 C10 C11 C12 1.5(3) . . . .
C10 C11 C12 C7 -1.6(3) . . . .
C10 C11 C12 C12 -174.48(19) . . . 2_755
C8 C7 C12 C11 -0.1(3) . . . .
C6 C7 C12 C11 175.71(17) . . . .
C8 C7 C12 C12 172.32(15) . . . 2_755
C6 C7 C12 C12 -11.9(3) . . . 2_755
C2 C1 N1 C5 0.8(3) . . . .
C2 C1 N1 Cu1 -171.44(19) . . . .
C4 C5 N1 C1 0.8(3) . . . .
C4 C5 N1 Cu1 172.67(18) . . . .
O1 Cu1 N1 C1 143.63(17) 5_775 . . .
O1 Cu1 N1 C1 -36.37(17) . . . .
O1 Cu1 N1 C5 -28.11(17) 5_775 . . .
O1 Cu1 N1 C5 151.89(17) . . . .
O2 C6 O1 Cu1 6.7(2) . . . .
C7 C6 O1 Cu1 -168.87(12) . . . .
N1 Cu1 O1 C6 -108.42(13) . . . .
N1 Cu1 O1 C6 71.58(13) 5_775 . . .
