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#$Date: 2022-09-15 11:17:55 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/57/8105775.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_8105775
loop_
_publ_author_name
'Liu, Zheng-Jun'
'Chen, Xiao-Miao'
'Cheng, Jing-Song'
'Deng, Tao-Li'
'Qin, Lan'
_publ_section_title
;
 Crystal structure of
 poly-[(μ2(carboxylatomethyl)((3-nitrophenyl)sulfonyl)amido-κ3 N:
 O:O′)(μ2-4,4′-bipyridine-κ2 N:N′)copper(II)],
 C18H14CuN4O6S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              547
_journal_page_last               548
_journal_paper_doi               10.1515/ncrs-2018-0550
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C18 H14 Cu N4 O6 S'
_chemical_formula_sum            'C18 H14 Cu N4 O6 S'
_chemical_formula_weight         477.93
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   31.125(3)
_cell_length_b                   31.125(3)
_cell_length_c                   10.133(2)
_cell_measurement_reflns_used    5074
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.805
_cell_measurement_theta_min      2.267
_cell_volume                     8501(2)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [17]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [17]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [16]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015) [15]'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_min         1.308
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.8073
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_F_000             4374
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0346
_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/[σ²(Fo²)+(0.0408P)²+11.1143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3698
_reflns_number_total             4720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0550_suppl.cif
_cod_data_source_block           111
_cod_original_cell_volume        8501(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               8105775
_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_max   0.770
_shelx_estimated_absorpt_t_min   0.726
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.91869(2) 0.61493(2) 0.69823(2) 0.02795(9) Uani 1 1 d . . . . .
S1 S 0.81264(2) 0.54406(2) 0.84485(5) 0.02849(13) Uani 1 1 d . . . . .
O1 O 0.96602(5) 0.62350(6) 0.83687(16) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.97650(5) 0.59615(6) 1.02793(14) 0.0314(3) Uani 1 1 d . . . . .
O3 O 0.79534(6) 0.51970(6) 0.97045(16) 0.0429(4) Uani 1 1 d . . . . .
O4 O 0.79736(6) 0.57902(6) 0.80803(19) 0.0448(4) Uani 1 1 d . . . . .
O5 O 0.69391(9) 0.50036(9) 0.4349(2) 0.0736(7) Uani 1 1 d . . . . .
O6 O 0.65803(7) 0.42132(8) 0.4113(2) 0.0671(6) Uani 1 1 d . . . . .
N1 N 0.87009(6) 0.56722(7) 0.83157(17) 0.0304(4) Uani 1 1 d . . . . .
N2 N 0.68978(8) 0.46048(9) 0.4591(2) 0.0477(5) Uani 1 1 d . . . . .
N3 N 0.70273(7) 0.60979(7) 0.08981(18) 0.0323(4) Uani 1 1 d . . . . .
N4 N 0.87125(6) 0.60984(7) 0.55560(17) 0.0290(4) Uani 1 1 d . . . . .
C1 C 0.94988(7) 0.59577(7) 0.9350(2) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.89581(8) 0.55827(10) 0.9397(2) 0.0418(6) Uani 1 1 d . . . . .
H2A H 0.891207 0.525165 0.932007 0.050 Uiso 1 1 calc R . . . .
H2B H 0.882030 0.560559 1.023520 0.050 Uiso 1 1 calc R . . . .
C3 C 0.78311(7) 0.49621(8) 0.7256(2) 0.0283(4) Uani 1 1 d . . . . .
C4 C 0.75084(8) 0.49837(8) 0.6359(2) 0.0309(5) Uani 1 1 d . . . . .
H4 H 0.746849 0.526017 0.631302 0.037 Uiso 1 1 calc R . . . .
C5 C 0.72479(8) 0.45846(9) 0.5534(2) 0.0357(5) Uani 1 1 d . . . . .
C6 C 0.73014(10) 0.41752(10) 0.5557(3) 0.0493(7) Uani 1 1 d . . . . .
H6 H 0.711802 0.390965 0.499173 0.059 Uiso 1 1 calc R . . . .
C7 C 0.76320(12) 0.41652(11) 0.6432(3) 0.0606(8) Uani 1 1 d . . . . .
H7 H 0.767870 0.389257 0.645065 0.073 Uiso 1 1 calc R . . . .
C8 C 0.78947(10) 0.45543(10) 0.7281(3) 0.0469(6) Uani 1 1 d . . . . .
H8 H 0.811648 0.454278 0.787455 0.056 Uiso 1 1 calc R . . . .
C9 C 0.70693(9) 0.62805(9) 0.2118(2) 0.0414(6) Uani 1 1 d . . . . .
H9 H 0.686819 0.641029 0.235410 0.050 Uiso 1 1 calc R . . . .
C10 C 0.73959(9) 0.62848(9) 0.3036(2) 0.0414(6) Uani 1 1 d . . . . .
H10 H 0.741259 0.641502 0.387320 0.050 Uiso 1 1 calc R . . . .
C11 C 0.77000(8) 0.60947(8) 0.2712(2) 0.0290(4) Uani 1 1 d . . . . .
C12 C 0.76639(9) 0.59151(10) 0.1445(2) 0.0409(6) Uani 1 1 d . . . . .
H12 H 0.786451 0.578839 0.117742 0.049 Uiso 1 1 calc R . . . .
C13 C 0.73267(9) 0.59261(10) 0.0584(2) 0.0417(6) Uani 1 1 d . . . . .
H13 H 0.730846 0.580599 -0.026714 0.050 Uiso 1 1 calc R . . . .
C14 C 0.80483(8) 0.60855(8) 0.3679(2) 0.0293(4) Uani 1 1 d . . . . .
C15 C 0.82601(9) 0.64540(9) 0.4625(2) 0.0357(5) Uani 1 1 d . . . . .
H15 H 0.818141 0.670546 0.465005 0.043 Uiso 1 1 calc R . . . .
C16 C 0.85852(9) 0.64486(9) 0.5522(2) 0.0348(5) Uani 1 1 d . . . . .
H16 H 0.872513 0.670269 0.614122 0.042 Uiso 1 1 calc R . . . .
C17 C 0.85045(8) 0.57388(8) 0.4650(2) 0.0340(5) Uani 1 1 d . . . . .
H17 H 0.858334 0.548737 0.466386 0.041 Uiso 1 1 calc R . . . .
C18 C 0.81814(8) 0.57204(8) 0.3702(2) 0.0351(5) Uani 1 1 d . . . . .
H18 H 0.805266 0.546653 0.307999 0.042 Uiso 1 1 calc 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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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 O2 85.98(6) . 9_664
O1 Cu1 N1 81.70(7) . .
O1 Cu1 N3 91.44(8) . 17
O1 Cu1 N4 177.09(7) . .
O2 Cu1 N3 122.25(7) 9_664 17
N1 Cu1 O2 128.98(7) . 9_664
N1 Cu1 N3 107.44(8) . 17
N4 Cu1 O2 91.12(7) . 9_664
N4 Cu1 N1 99.92(7) . .
N4 Cu1 N3 90.38(7) . 17
O3 S1 N1 111.02(10) . .
O3 S1 C3 105.01(10) . .
O4 S1 O3 116.71(11) . .
O4 S1 N1 111.32(10) . .
O4 S1 C3 103.29(10) . .
N1 S1 C3 108.72(10) . .
C1 O1 Cu1 117.62(13) . .
C1 O2 Cu1 124.75(14) . 5_655
S1 N1 Cu1 131.32(11) . .
C2 N1 Cu1 111.18(13) . .
C2 N1 S1 117.13(14) . .
O5 N2 O6 124.2(2) . .
O5 N2 C5 118.3(2) . .
O6 N2 C5 117.4(2) . .
C9 N3 Cu1 123.13(15) . 18_545
C13 N3 Cu1 116.83(15) . 18_545
C13 N3 C9 117.0(2) . .
C16 N4 Cu1 117.40(14) . .
C16 N4 C17 116.65(18) . .
C17 N4 Cu1 125.94(15) . .
O1 C1 O2 123.97(19) . .
O1 C1 C2 118.25(18) . .
O2 C1 C2 117.73(19) . .
N1 C2 C1 109.69(18) . .
C4 C3 S1 119.42(17) . .
C8 C3 S1 120.49(17) . .
C8 C3 C4 119.9(2) . .
C5 C4 C3 118.1(2) . .
C4 C5 N2 118.0(2) . .
C6 C5 N2 119.2(2) . .
C6 C5 C4 122.7(2) . .
C5 C6 C7 118.4(2) . .
C6 C7 C8 120.5(3) . .
C7 C8 C3 120.3(2) . .
N3 C9 C10 123.0(2) . .
C9 C10 C11 119.8(2) . .
C10 C11 C14 121.2(2) . .
C12 C11 C10 117.3(2) . .
C12 C11 C14 121.47(19) . .
C13 C12 C11 119.1(2) . .
N3 C13 C12 123.8(2) . .
C15 C14 C11 119.70(19) . .
C15 C14 C18 116.95(19) . .
C18 C14 C11 123.35(19) . .
C16 C15 C14 120.0(2) . .
N4 C16 C15 123.5(2) . .
N4 C17 C18 123.6(2) . .
C17 C18 C14 119.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9549(15) .
Cu1 O2 2.0309(14) 9_664
Cu1 N1 2.0181(17) .
Cu1 N3 2.1705(18) 17
Cu1 N4 2.0150(17) .
S1 O3 1.4409(17) .
S1 O4 1.4375(17) .
S1 N1 1.5643(18) .
S1 C3 1.776(2) .
O1 C1 1.246(2) .
O2 C1 1.251(2) .
O5 N2 1.207(3) .
O6 N2 1.222(3) .
N1 C2 1.463(3) .
N2 C5 1.474(3) .
N3 C9 1.340(3) .
N3 C13 1.324(3) .
N4 C16 1.333(3) .
N4 C17 1.338(3) .
C1 C2 1.494(3) .
C3 C4 1.381(3) .
C3 C8 1.379(3) .
C4 C5 1.375(3) .
C5 C6 1.365(4) .
C6 C7 1.370(4) .
C7 C8 1.373(4) .
C9 C10 1.373(3) .
C10 C11 1.384(3) .
C11 C12 1.382(3) .
C11 C14 1.472(3) .
C12 C13 1.379(3) .
C14 C15 1.383(3) .
C14 C18 1.391(3) .
C15 C16 1.367(3) .
C17 C18 1.371(3) .
