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#$Date: 2022-09-15 11:20:51 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/57/8105776.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_8105776
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′) nickel(II)],
 C18H14NiN4O6S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              549
_journal_page_last               550
_journal_paper_doi               10.1515/ncrs-2018-0551
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C18 H14 N4 Ni O6 S'
_chemical_formula_sum            'C18 H14 N4 Ni O6 S'
_chemical_formula_weight         473.10
_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                   31.014(11)
_cell_length_b                   31.014(11)
_cell_length_c                   10.125(7)
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.270
_cell_measurement_theta_min      2.275
_cell_volume                     8434(7)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[18]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[18]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)[17]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)[16]'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17895
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.440
_diffrn_reflns_theta_min         1.313
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.7685
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0380
_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)+(0.0387P)²+6.0025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3385
_reflns_number_total             4697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0551_suppl.cif
_cod_data_source_block           111
_cod_original_cell_volume        8434(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               8105776
_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   0.788
_shelx_estimated_absorpt_t_min   0.747
_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:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), 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
Ni1 Ni 0.08130(2) 0.38507(2) 0.30183(3) 0.02756(10) Uani 1 1 d . . . . .
S1 S 0.18734(2) 0.45589(2) 0.15518(6) 0.03231(15) Uani 1 1 d . . . . .
O1 O 0.30621(9) 0.49945(10) 0.5643(3) 0.0795(8) Uani 1 1 d . . . . .
O2 O 0.34202(8) 0.57868(9) 0.5889(2) 0.0738(7) Uani 1 1 d . . . . .
O3 O 0.20460(6) 0.48022(7) 0.02977(17) 0.0475(5) Uani 1 1 d . . . . .
O4 O 0.20257(7) 0.42085(6) 0.1921(2) 0.0483(5) Uani 1 1 d . . . . .
O5 O 0.02357(6) 0.40384(6) -0.02796(16) 0.0347(4) Uani 1 1 d . . . . .
O6 O 0.03396(6) 0.37658(6) 0.16340(18) 0.0426(5) Uani 1 1 d . . . . .
N1 N 0.31029(9) 0.53977(11) 0.5402(2) 0.0523(6) Uani 1 1 d . . . . .
N2 N 0.12992(7) 0.43266(7) 0.16831(19) 0.0337(5) Uani 1 1 d . . . . .
N3 N 0.29729(7) 0.39022(8) 0.9094(2) 0.0355(5) Uani 1 1 d . . . . .
N4 N 0.12869(7) 0.39010(7) 0.44477(19) 0.0321(4) Uani 1 1 d . . . . .
C1 C 0.27523(9) 0.54153(10) 0.4478(2) 0.0382(6) Uani 1 1 d . . . . .
C2 C 0.26979(11) 0.58229(11) 0.4457(3) 0.0540(8) Uani 1 1 d . . . . .
H2 H 0.287904 0.608859 0.502744 0.065 Uiso 1 1 calc R . . . .
C3 C 0.23679(13) 0.58319(12) 0.3571(4) 0.0694(10) Uani 1 1 d . . . . .
H3 H 0.232237 0.610637 0.355221 0.083 Uiso 1 1 calc R . . . .
C4 C 0.21033(11) 0.54449(10) 0.2712(3) 0.0500(7) Uani 1 1 d . . . . .
H4 H 0.188198 0.545817 0.211622 0.060 Uiso 1 1 calc R . . . .
C5 C 0.21684(8) 0.50364(9) 0.2741(2) 0.0316(5) Uani 1 1 d . . . . .
C6 C 0.24906(8) 0.50160(9) 0.3649(2) 0.0349(6) Uani 1 1 d . . . . .
H6 H 0.252952 0.473796 0.369855 0.042 Uiso 1 1 calc R . . . .
C7 C 0.10423(9) 0.44162(11) 0.0608(3) 0.0458(7) Uani 1 1 d . . . . .
H7A H 0.118012 0.439278 -0.023119 0.055 Uiso 1 1 calc R . . . .
H7B H 0.108962 0.474891 0.068488 0.055 Uiso 1 1 calc R . . . .
C8 C 0.05012(8) 0.40429(8) 0.0654(2) 0.0278(5) Uani 1 1 d . . . . .
C9 C 0.29295(10) 0.37192(10) 0.7890(3) 0.0455(7) Uani 1 1 d . . . . .
H9 H 0.312951 0.358632 0.765952 0.055 Uiso 1 1 calc R . . . .
C10 C 0.26046(10) 0.37155(10) 0.6965(3) 0.0455(7) Uani 1 1 d . . . . .
H10 H 0.258981 0.358804 0.612450 0.055 Uiso 1 1 calc R . . . .
C11 C 0.22997(9) 0.39044(9) 0.7304(2) 0.0335(5) Uani 1 1 d . . . . .
C12 C 0.23376(10) 0.40843(11) 0.8551(3) 0.0448(7) Uani 1 1 d . . . . .
H12 H 0.213720 0.421264 0.881758 0.054 Uiso 1 1 calc R . . . .
C13 C 0.26746(10) 0.40744(11) 0.9411(3) 0.0446(7) Uani 1 1 d . . . . .
H13 H 0.269361 0.419559 1.026188 0.054 Uiso 1 1 calc R . . . .
C14 C 0.19494(9) 0.39122(9) 0.6324(2) 0.0319(5) Uani 1 1 d . . . . .
C15 C 0.18187(9) 0.42784(10) 0.6293(3) 0.0397(6) Uani 1 1 d . . . . .
H15 H 0.194955 0.453482 0.691006 0.048 Uiso 1 1 calc R . . . .
C16 C 0.14956(9) 0.42597(9) 0.5346(3) 0.0375(6) Uani 1 1 d . . . . .
H16 H 0.141732 0.451267 0.533027 0.045 Uiso 1 1 calc R . . . .
C17 C 0.14134(9) 0.35504(9) 0.4487(2) 0.0374(6) Uani 1 1 d . . . . .
H17 H 0.127091 0.329374 0.387226 0.045 Uiso 1 1 calc R . . . .
C18 C 0.17387(9) 0.35459(9) 0.5374(3) 0.0380(6) Uani 1 1 d . . . . .
H18 H 0.181986 0.329515 0.534166 0.046 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O5 Ni1 N3 122.14(7) 6_455 14_456
O6 Ni1 O5 86.01(7) . 6_455
O6 Ni1 N2 81.59(8) . .
O6 Ni1 N3 91.62(9) . 14_456
O6 Ni1 N4 177.12(8) . .
N2 Ni1 O5 128.80(8) . 6_455
N2 Ni1 N3 107.76(9) . 14_456
N4 Ni1 O5 91.12(7) . 6_455
N4 Ni1 N2 100.12(9) . .
N4 Ni1 N3 90.06(9) . 14_456
O3 S1 N2 110.98(11) . .
O3 S1 C5 105.13(12) . .
O4 S1 O3 116.80(12) . .
O4 S1 N2 111.14(11) . .
O4 S1 C5 103.22(11) . .
N2 S1 C5 108.83(11) . .
C8 O5 Ni1 124.56(15) . 8_554
C8 O6 Ni1 117.69(15) . .
O1 N1 C1 118.1(2) . .
O2 N1 O1 123.7(3) . .
O2 N1 C1 118.2(3) . .
S1 N2 Ni1 131.35(12) . .
C7 N2 Ni1 111.18(15) . .
C7 N2 S1 117.15(16) . .
C9 N3 Ni1 123.47(17) . 15_556
C13 N3 Ni1 116.48(17) . 15_556
C13 N3 C9 117.2(2) . .
C16 N4 Ni1 126.05(16) . .
C16 N4 C17 116.5(2) . .
C17 N4 Ni1 117.48(16) . .
C2 C1 N1 119.2(2) . .
C2 C1 C6 122.5(2) . .
C6 C1 N1 118.3(2) . .
C1 C2 C3 118.1(3) . .
C2 C3 C4 121.5(3) . .
C3 C4 C5 119.4(3) . .
C4 C5 S1 120.2(2) . .
C4 C5 C6 119.8(2) . .
C6 C5 S1 119.87(19) . .
C1 C6 C5 118.7(2) . .
N2 C7 C8 109.9(2) . .
O5 C8 C7 117.7(2) . .
O6 C8 O5 124.1(2) . .
O6 C8 C7 118.1(2) . .
N3 C9 C10 123.3(2) . .
C9 C10 C11 118.8(2) . .
C10 C11 C14 120.2(2) . .
C12 C11 C10 117.8(2) . .
C12 C11 C14 121.9(2) . .
C11 C12 C13 119.3(2) . .
N3 C13 C12 123.5(2) . .
C15 C14 C11 123.2(2) . .
C18 C14 C11 120.2(2) . .
C18 C14 C15 116.6(2) . .
C16 C15 C14 119.4(2) . .
N4 C16 C15 123.7(2) . .
N4 C17 C18 123.7(2) . .
C17 C18 C14 120.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 2.0255(17) 6_455
Ni1 O6 1.9500(18) .
Ni1 N2 2.013(2) .
Ni1 N3 2.168(2) 14_456
Ni1 N4 2.013(2) .
S1 O3 1.437(2) .
S1 O4 1.4344(19) .
S1 N2 1.557(2) .
S1 C5 1.767(2) .
O1 N1 1.217(3) .
O2 N1 1.216(3) .
O5 C8 1.249(3) .
O6 C8 1.242(3) .
N1 C1 1.456(3) .
N2 C7 1.456(3) .
N3 C9 1.323(3) .
N3 C13 1.318(3) .
N4 C16 1.328(3) .
N4 C17 1.328(3) .
C1 C2 1.357(4) .
C1 C6 1.375(3) .
C2 C3 1.372(4) .
C3 C4 1.373(4) .
C4 C5 1.380(3) .
C5 C6 1.383(3) .
C7 C8 1.489(3) .
C9 C10 1.372(3) .
C10 C11 1.382(3) .
C11 C12 1.361(4) .
C11 C14 1.481(3) .
C12 C13 1.372(4) .
C14 C15 1.384(3) .
C14 C18 1.378(3) .
C15 C16 1.367(3) .
C17 C18 1.356(3) .
