#------------------------------------------------------------------------------
#$Date: 2022-05-06 11:38:07 +0300 (Fri, 06 May 2022) $
#$Revision: 275097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/51/8105164.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_8105164
loop_
_publ_author_name
'Li, Yong-Shuang'
'Han, Min-Le'
_publ_section_title
;
 Crystal structure of catena-poly[diaqua-(μ2-4,4′-bipyridine-κ2
 N:N′)-bis(2,3,4,5-tetrabromo-6-carboxybenzoato-κ1 O)-nickel(II)],
 C26H14Br8NiN2O10
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              539
_journal_page_last               540
_journal_paper_doi               10.1515/ncrs-2019-0766
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C26 H14 Br8 N2 Ni O10'
_chemical_formula_sum            'C26 H14 Br8 N2 Ni O10'
_chemical_formula_weight         1212.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1740(4)
_cell_length_b                   11.3727(2)
_cell_length_c                   11.7918(2)
_cell_measurement_reflns_used    6692
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.7770
_cell_measurement_theta_min      4.2950
_cell_volume                     3241.84(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -29.00   1.00   0.50    0.50    --    0.00 -82.00 150.00   60
  2  ω     -7.00  26.00   0.50    0.50    --    0.00 -82.00  30.00   66
  3  ω    -17.00  31.00   0.50    0.50    --    0.00 -82.00-180.00   96
  4  ω     30.00 121.00   0.50    0.87    --   95.80 -77.00  60.00  182
  5  ω     57.00 115.00   0.50    0.87    --   95.80 -30.00 -60.00  116
  6  ω     55.00 122.00   0.50    0.87    --   95.80 -82.00  30.00  134
  7  ω      6.00 120.00   0.50    0.87    --   95.80 -15.00 120.00  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0176408000
_diffrn_orient_matrix_UB_12      0.0418654000
_diffrn_orient_matrix_UB_13      -0.1189173000
_diffrn_orient_matrix_UB_21      -0.0594615000
_diffrn_orient_matrix_UB_22      0.0190285000
_diffrn_orient_matrix_UB_23      0.0433214000
_diffrn_orient_matrix_UB_31      0.0146276000
_diffrn_orient_matrix_UB_32      0.1273734000
_diffrn_orient_matrix_UB_33      0.0326020000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         4.296
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.484
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0300
_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)+(0.0390P)²+4.3255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2660
_reflns_number_total             2863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0766_suppl.cif
_cod_data_source_block           10-9-5
_cod_database_code               8105164
_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   0.182
_shelx_estimated_absorpt_t_min   0.112
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C14(H14)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.824
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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
Br1 Br 0.67791(2) 0.18168(4) 0.77771(4) 0.04284(14) Uani 1 1 d . . . . .
Br2 Br 0.81111(2) 0.20439(4) 0.74640(4) 0.04221(14) Uani 1 1 d . . . . .
Br3 Br 0.86293(2) 0.41377(5) 0.58456(4) 0.04829(15) Uani 1 1 d . . . . .
Br4 Br 0.77828(2) 0.59198(4) 0.44797(4) 0.03776(13) Uani 1 1 d . . . . .
C1 C 0.60924(14) 0.3568(3) 0.6314(3) 0.0249(7) Uani 1 1 d . . . . .
C2 C 0.65179(14) 0.5278(3) 0.4810(3) 0.0253(7) Uani 1 1 d . . . . .
C3 C 0.67138(13) 0.3717(3) 0.6230(3) 0.0226(7) Uani 1 1 d . . . . .
C4 C 0.70751(15) 0.2993(3) 0.6819(3) 0.0267(7) Uani 1 1 d . . . . .
C5 C 0.76445(15) 0.3095(3) 0.6693(3) 0.0276(7) Uani 1 1 d . . . . .
C6 C 0.78559(14) 0.3953(3) 0.5981(3) 0.0285(8) Uani 1 1 d . . . . .
C7 C 0.74989(14) 0.4695(3) 0.5376(3) 0.0252(7) Uani 1 1 d . . . . .
C8 C 0.69282(14) 0.4550(3) 0.5478(3) 0.0235(7) Uani 1 1 d . . . . .
C9 C 0.53763(15) 0.6332(3) 0.8071(3) 0.0305(8) Uani 1 1 d . . . . .
H9 H 0.5645 0.5924 0.8475 0.037 Uiso 1 1 calc R . . . .
C10 C 0.53886(14) 0.7551(3) 0.8098(3) 0.0315(8) Uani 1 1 d . . . . .
H10 H 0.5659 0.7937 0.8518 0.038 Uiso 1 1 calc R . . . .
C11 C 0.5000 0.8195(4) 0.7500 0.0220(10) Uani 1 2 d S T P . .
C12 C 0.5000 0.9505(4) 0.7500 0.0232(10) Uani 1 2 d S T P . .
C13 C 0.53087(18) 1.0149(3) 0.8268(4) 0.0407(10) Uani 1 1 d . . . . .
H13 H 0.5523 0.9764 0.8807 0.049 Uiso 1 1 calc R . . . .
C14 C 0.52989(18) 1.1362(3) 0.8237(4) 0.0390(9) Uani 1 1 d . . . . .
H14 H 0.5513 1.1771 0.8760 0.047 Uiso 1 1 calc R . . . .
N1 N 0.5000 0.5715(3) 0.7500 0.0239(8) Uani 1 2 d S T P . .
N2 N 0.5000 1.1980(3) 0.7500 0.0243(9) Uani 1 2 d S T P . .
Ni1 Ni 0.5000 0.38531(6) 0.7500 0.01829(18) Uani 1 2 d S T P . .
O1 O 0.58667(9) 0.38611(19) 0.72516(18) 0.0221(5) Uani 1 1 d . . . . .
O2 O 0.58569(11) 0.3188(3) 0.5467(2) 0.0432(7) Uani 1 1 d . . . . .
O3 O 0.61566(12) 0.5835(3) 0.5271(2) 0.0442(7) Uani 1 1 d . . . . .
O4 O 0.65796(10) 0.5184(2) 0.37154(19) 0.0297(5) Uani 1 1 d . . . . .
H4 H 0.6330 0.5540 0.3394 0.045 Uiso 1 1 calc GR . . . .
O5 O 0.51630(11) 0.3863(2) 0.9202(2) 0.0324(6) Uani 1 1 d . . . . .
H5A H 0.5506 0.3733 0.9314 0.049 Uiso 1 1 d GR . . . .
H5B H 0.5000 0.3281 0.9515 0.049 Uiso 1 1 d GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 Ni1 O1 179.51(12) . 3_656
O1 Ni1 N1 89.76(6) . .
O1 Ni1 N1 89.76(6) 3_656 .
O1 Ni1 N2 90.24(6) . 1_545
O1 Ni1 N2 90.24(6) 3_656 1_545
O5 Ni1 O1 86.85(9) . .
O5 Ni1 O1 93.15(9) 3_656 .
O5 Ni1 O1 86.85(9) 3_656 3_656
O5 Ni1 O1 93.15(9) . 3_656
O5 Ni1 O5 179.34(15) . 3_656
O5 Ni1 N1 89.67(8) 3_656 .
O5 Ni1 N1 89.67(8) . .
O5 Ni1 N2 90.33(8) . 1_545
O5 Ni1 N2 90.33(8) 3_656 1_545
N1 Ni1 N2 180.0 . 1_545
C1 O1 Ni1 122.8(2) . .
C9 N1 Ni1 121.8(2) 3_656 .
C9 N1 Ni1 121.8(2) . .
C9 N1 C9 116.4(4) 3_656 .
C14 N2 Ni1 121.8(2) . 1_565
C14 N2 Ni1 121.8(2) 3_656 1_565
C14 N2 C14 116.3(4) 3_656 .
C13 C12 C11 122.0(2) 3_656 .
C13 C12 C11 122.0(2) . .
C13 C12 C13 116.1(4) . 3_656
O1 C1 C3 116.8(3) . .
O2 C1 O1 126.7(3) . .
O2 C1 C3 116.5(3) . .
C3 C4 Br1 118.7(3) . .
C3 C4 C5 121.4(3) . .
C5 C4 Br1 119.8(3) . .
C3 C8 C2 117.3(3) . .
C7 C8 C3 120.1(3) . .
C7 C8 C2 122.6(3) . .
C4 C3 C1 121.7(3) . .
C4 C3 C8 119.1(3) . .
C8 C3 C1 119.0(3) . .
O4 C2 C8 113.3(3) . .
O3 C2 O4 124.9(3) . .
O3 C2 C8 121.7(3) . .
C4 C5 Br2 119.4(3) . .
C6 C5 Br2 121.4(3) . .
C6 C5 C4 119.3(3) . .
C8 C7 Br4 119.8(3) . .
C8 C7 C6 119.6(3) . .
C6 C7 Br4 120.5(3) . .
C10 C11 C12 122.0(2) 3_656 .
C10 C11 C12 122.0(2) . .
C10 C11 C10 116.1(4) 3_656 .
N1 C9 C10 123.6(3) . .
C5 C6 Br3 119.7(3) . .
C5 C6 C7 120.4(3) . .
C7 C6 Br3 120.0(3) . .
C11 C10 C9 120.2(3) . .
C14 C13 C12 120.2(3) . .
N2 C14 C13 123.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br4 C7 1.878(3) .
Br2 C5 1.878(3) .
Br1 C4 1.891(4) .
Br3 C6 1.888(4) .
Ni1 O1 2.116(2) .
Ni1 O1 2.116(2) 3_656
Ni1 O5 2.045(2) .
Ni1 O5 2.045(2) 3_656
Ni1 N1 2.118(4) .
Ni1 N2 2.131(4) 1_545
O1 C1 1.278(4) .
O4 C2 1.303(4) .
O2 C1 1.228(4) .
N1 C9 1.332(4) 3_656
N1 C9 1.332(4) .
O3 C2 1.209(4) .
N2 Ni1 2.131(4) 1_565
N2 C14 1.330(4) .
N2 C14 1.330(4) 3_656
C12 C11 1.490(6) .
C12 C13 1.384(4) .
C12 C13 1.384(4) 3_656
C1 C3 1.515(5) .
C4 C3 1.387(5) .
C4 C5 1.389(5) .
C8 C3 1.398(5) .
C8 C2 1.513(5) .
C8 C7 1.395(5) .
C5 C6 1.386(5) .
C7 C6 1.402(5) .
C11 C10 1.384(4) 3_656
C11 C10 1.384(4) .
C9 C10 1.386(5) .
C13 C14 1.380(5) .
