#------------------------------------------------------------------------------
#$Date: 2021-06-08 12:44:48 +0300 (Tue, 08 Jun 2021) $
#$Revision: 266266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563234.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_1563234
loop_
_publ_author_name
'Wu, Jing-Yun'
'Yang, Ciao-Wei'
'Chen, Hui-Fang'
'Jao, Yu-Chen'
'Huang, Sheng-Ming'
'Tsai, Chiitang'
'Tseng, Tien-Wen'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Rare configuration of tautomeric benzimidazolecarboxylate ligands in
 cadmium(II) and copper(II) coordination polymers
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1740
_journal_page_last               1748
_journal_paper_doi               10.1016/j.jssc.2011.05.002
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C26 H32 Cu N4 O7'
_chemical_formula_weight         576.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.6510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6668(4)
_cell_length_b                   12.0204(3)
_cell_length_c                   15.4503(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2685.19(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17173
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0436
_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)+(0.0637P)²+1.8377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                3389
_reflns_number_total             4734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1740.cif
_cod_data_source_block           i9952
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1563234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.26944(3) -0.00113(3) 0.03737(2) 0.01687(15) Uani 1 1 d . . .
O1 O 0.22370(15) 0.41812(18) 0.41875(14) 0.0210(5) Uani 1 1 d . . .
O2 O 0.35856(15) 0.33511(19) 0.49277(15) 0.0235(5) Uani 1 1 d . . .
O3 O 0.31832(15) -0.41700(18) -0.34387(14) 0.0217(5) Uani 1 1 d . . .
O4 O 0.18252(16) -0.3363(2) -0.41650(15) 0.0293(6) Uani 1 1 d . . .
N1 N 0.20072(18) 0.1001(2) 0.08868(17) 0.0202(6) Uani 1 1 d . . .
N2 N 0.09517(19) 0.2186(2) 0.09568(18) 0.0244(7) Uani 1 1 d . . .
H101 H 0.0436 0.2564 0.0766 0.029 Uiso 1 1 d R . .
N3 N 0.33933(18) -0.0987(2) -0.01469(17) 0.0195(6) Uani 1 1 d . . .
N4 N 0.45498(18) -0.1895(2) -0.03211(17) 0.0215(6) Uani 1 1 d . . .
H102 H 0.5118 -0.1952 -0.0216 0.026 Uiso 1 1 d R . .
C1 C 0.1163(2) 0.1413(3) 0.0444(2) 0.0215(7) Uani 1 1 d . . .
C2 C 0.1704(2) 0.2299(3) 0.1802(2) 0.0214(7) Uani 1 1 d . . .
C3 C 0.1850(2) 0.2951(3) 0.2582(2) 0.0222(7) Uani 1 1 d . . .
H3 H 0.1412 0.3466 0.2593 0.027 Uiso 1 1 calc R . .
C4 C 0.2675(2) 0.2806(3) 0.3347(2) 0.0195(7) Uani 1 1 d . . .
C5 C 0.3330(2) 0.2042(3) 0.3309(2) 0.0234(8) Uani 1 1 d . . .
H5 H 0.3878 0.1961 0.3832 0.028 Uiso 1 1 calc R . .
C6 C 0.3194(2) 0.1405(3) 0.2527(2) 0.0234(8) Uani 1 1 d . . .
H6 H 0.3641 0.0904 0.2513 0.028 Uiso 1 1 calc R . .
C7 C 0.2365(2) 0.1537(3) 0.1759(2) 0.0192(7) Uani 1 1 d . . .
C8 C 0.0496(2) 0.1061(3) -0.0500(2) 0.0283(8) Uani 1 1 d . . .
H8A H 0.0602 0.1488 -0.0974 0.042 Uiso 1 1 calc R . .
H8B H -0.0124 0.1186 -0.0543 0.042 Uiso 1 1 calc R . .
H8C H 0.0580 0.0285 -0.0590 0.042 Uiso 1 1 calc R . .
C9 C 0.2860(2) 0.3486(3) 0.4223(2) 0.0200(7) Uani 1 1 d . . .
C10 C 0.4290(2) -0.1206(3) 0.0232(2) 0.0216(7) Uani 1 1 d . . .
C11 C 0.3769(2) -0.2126(3) -0.1118(2) 0.0210(7) Uani 1 1 d . . .
C12 C 0.3638(2) -0.2783(3) -0.1905(2) 0.0224(7) Uani 1 1 d . . .
H12 H 0.4117 -0.3194 -0.1962 0.027 Uiso 1 1 calc R . .
C13 C 0.2750(2) -0.2787(3) -0.2599(2) 0.0211(7) Uani 1 1 d . . .
C14 C 0.2029(2) -0.2186(3) -0.2496(2) 0.0246(8) Uani 1 1 d . . .
H14 H 0.1447 -0.2199 -0.2980 0.030 Uiso 1 1 calc R . .
C15 C 0.2155(2) -0.1576(3) -0.1702(2) 0.0258(8) Uani 1 1 d . . .
H15 H 0.1668 -0.1196 -0.1633 0.031 Uiso 1 1 calc R . .
C16 C 0.3049(2) -0.1550(3) -0.0999(2) 0.0205(7) Uani 1 1 d . . .
C17 C 0.4948(2) -0.0746(3) 0.1133(2) 0.0263(8) Uani 1 1 d . . .
H17A H 0.4769 0.0000 0.1209 0.039 Uiso 1 1 calc R . .
H17B H 0.5560 -0.0741 0.1132 0.039 Uiso 1 1 calc R . .
H17C H 0.4939 -0.1199 0.1642 0.039 Uiso 1 1 calc R . .
C18 C 0.2562(2) -0.3469(3) -0.3463(2) 0.0213(7) Uani 1 1 d . . .
O5 O 0.1474(2) 0.4965(2) 0.9357(2) 0.0544(8) Uani 1 1 d . . .
C19 C 0.0831(4) 0.4092(4) 0.8952(4) 0.0792(17) Uani 1 1 d . . .
H19A H 0.0395 0.4034 0.9256 0.095 Uiso 1 1 calc R . .
H19B H 0.1150 0.3386 0.9013 0.095 Uiso 1 1 calc R . .
C20 C 0.0349(3) 0.4393(5) 0.7950(4) 0.0730(16) Uani 1 1 d . . .
H20A H -0.0256 0.4703 0.7835 0.088 Uiso 1 1 calc R . .
H20B H 0.0276 0.3746 0.7552 0.088 Uiso 1 1 calc R . .
C21 C 0.0961(3) 0.5240(4) 0.7770(3) 0.0611(14) Uani 1 1 d . . .
H21A H 0.1121 0.5015 0.7249 0.073 Uiso 1 1 calc R . .
H21B H 0.0656 0.5958 0.7628 0.073 Uiso 1 1 calc R . .
C22 C 0.1790(3) 0.5291(4) 0.8643(3) 0.0574(13) Uani 1 1 d . . .
H22A H 0.2262 0.4786 0.8618 0.069 Uiso 1 1 calc R . .
H22B H 0.2041 0.6039 0.8754 0.069 Uiso 1 1 calc R . .
O6 O 0.5645(2) 0.5788(3) 0.8982(3) 0.0944(14) Uani 1 1 d . . .
C23 C 0.5713(4) 0.4705(5) 0.9316(5) 0.0797(17) Uani 1 1 d . . .
H23A H 0.5102 0.4406 0.9188 0.096 Uiso 1 1 calc R . .
H23B H 0.6060 0.4694 0.9989 0.096 Uiso 1 1 calc R . .
C24 C 0.6181(5) 0.4038(5) 0.8850(5) 0.093(2) Uani 1 1 d . . .
H24A H 0.5739 0.3638 0.8322 0.112 Uiso 1 1 calc R . .
H24B H 0.6596 0.3507 0.9281 0.112 Uiso 1 1 calc R . .
C25 C 0.6713(4) 0.4872(4) 0.8524(4) 0.0637(14) Uani 1 1 d . . .
H25A H 0.7374 0.4738 0.8819 0.076 Uiso 1 1 calc R . .
H25B H 0.6526 0.4845 0.7848 0.076 Uiso 1 1 calc R . .
C26 C 0.6462(3) 0.5966(4) 0.8829(4) 0.0636(14) Uani 1 1 d . . .
H26A H 0.6952 0.6219 0.9400 0.076 Uiso 1 1 calc R . .
H26B H 0.6363 0.6524 0.8346 0.076 Uiso 1 1 calc R . .
O7 O 0.93277(18) 0.3283(2) 0.0112(2) 0.0570(9) Uani 1 1 d . . .
H103 H 0.9093 0.3971 0.0190 0.086 Uiso 1 1 d R . .
H104 H 0.8907 0.2772 -0.0209 0.086 Uiso 1 1 d R . .
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
O3 Cu1 O1 178.54(9) 4_556 4_565
O3 Cu1 N3 90.29(10) 4_556 .
O1 Cu1 N3 88.97(9) 4_565 .
O3 Cu1 N1 90.60(9) 4_556 .
O1 Cu1 N1 90.11(10) 4_565 .
N3 Cu1 N1 178.54(10) . .
C9 O1 Cu1 107.22(19) . 4_566
C18 O3 Cu1 106.55(19) . 4
C1 N1 C7 105.9(3) . .
C1 N1 Cu1 127.5(2) . .
C7 N1 Cu1 126.1(2) . .
C1 N2 C2 108.0(3) . .
C10 N3 C16 106.3(3) . .
C10 N3 Cu1 126.8(2) . .
C16 N3 Cu1 126.9(2) . .
C10 N4 C11 107.7(3) . .
N1 C1 N2 112.1(3) . .
N1 C1 C8 125.6(3) . .
N2 C1 C8 122.2(3) . .
C3 C2 N2 132.2(3) . .
C3 C2 C7 122.3(3) . .
N2 C2 C7 105.5(3) . .
C2 C3 C4 117.4(3) . .
C3 C4 C5 120.4(3) . .
C3 C4 C9 119.4(3) . .
C5 C4 C9 120.2(3) . .
C6 C5 C4 122.4(3) . .
C5 C6 C7 117.6(3) . .
C6 C7 N1 131.7(3) . .
C6 C7 C2 119.9(3) . .
N1 C7 C2 108.4(3) . .
O2 C9 O1 123.4(3) . .
O2 C9 C4 120.6(3) . .
O1 C9 C4 116.0(3) . .
N3 C10 N4 111.5(3) . .
N3 C10 C17 125.1(3) . .
N4 C10 C17 123.3(3) . .
N4 C11 C16 105.4(3) . .
N4 C11 C12 131.9(3) . .
C16 C11 C12 122.7(3) . .
C13 C12 C11 116.1(3) . .
C12 C13 C14 121.5(3) . .
C12 C13 C18 119.0(3) . .
C14 C13 C18 119.6(3) . .
C15 C14 C13 122.0(3) . .
C14 C15 C16 117.4(3) . .
N3 C16 C11 109.1(3) . .
N3 C16 C15 130.6(3) . .
C11 C16 C15 120.3(3) . .
O4 C18 O3 122.2(3) . .
O4 C18 C13 121.2(3) . .
O3 C18 C13 116.7(3) . .
C19 O5 C22 105.0(4) . .
O5 C19 C20 105.6(4) . .
C19 C20 C21 104.8(4) . .
C22 C21 C20 105.1(4) . .
O5 C22 C21 104.6(4) . .
C23 O6 C26 105.1(4) . .
O6 C23 C24 108.4(5) . .
C23 C24 C25 104.4(5) . .
C26 C25 C24 103.4(4) . .
O6 C26 C25 106.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.959(2) 4_556
Cu1 O1 1.964(2) 4_565
Cu1 N3 1.975(3) .
Cu1 N1 1.982(3) .
O1 C9 1.270(4) .
O1 Cu1 1.964(2) 4_566
O2 C9 1.245(4) .
O3 C18 1.277(4) .
O3 Cu1 1.959(2) 4
O4 C18 1.249(4) .
N1 C1 1.328(4) .
N1 C7 1.401(4) .
N2 C1 1.343(4) .
N2 C2 1.388(4) .
N3 C10 1.324(4) .
N3 C16 1.392(4) .
N4 C10 1.359(4) .
N4 C11 1.390(4) .
C1 C8 1.491(4) .
C2 C3 1.380(4) .
C2 C7 1.403(4) .
C3 C4 1.386(4) .
C4 C5 1.395(4) .
C4 C9 1.510(4) .
C5 C6 1.377(4) .
C6 C7 1.390(4) .
C10 C17 1.484(4) .
C11 C16 1.394(4) .
C11 C12 1.398(4) .
C12 C13 1.392(5) .
C13 C14 1.401(4) .
C13 C18 1.496(4) .
C14 C15 1.377(5) .
C15 C16 1.402(5) .
O5 C19 1.422(6) .
O5 C22 1.426(5) .
C19 C20 1.481(7) .
C20 C21 1.496(7) .
C21 C22 1.470(6) .
O6 C23 1.390(7) .
O6 C26 1.405(6) .
C23 C24 1.451(7) .
C24 C25 1.509(7) .
C25 C26 1.500(7) .
