#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:32:02 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243024.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_7243024
loop_
_publ_author_name
'Yoshida, Masaki'
'Makino, Yusuke'
'Sasaki, Toshiyuki'
'Sakamoto, Shunichi'
'Takamizawa, Satoshi'
'Kobayashi, Atsushi'
'Kato, Masako'
_publ_section_title
;
 Elastic deformability and luminescence of crystals of polyhalogenated
 platinum(ii)--bipyridine complexes
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5891
_journal_page_last               5898
_journal_paper_doi               10.1039/D1CE00459J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C10 H6 Br2 Cl2 N2 Pt, 0.5(C6 H12 O2)'
_chemical_formula_sum            'C13 H12 Br2 Cl2 N2 O Pt'
_chemical_formula_weight         638.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-03-28 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5085(2)
_cell_length_b                   6.86050(10)
_cell_length_c                   14.2988(2)
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.3970
_cell_measurement_theta_min      3.0930
_cell_volume                     1711.66(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00 118.00   0.50    0.05    --   46.62  62.00-178.00  178
  2  ω    127.00 178.00   0.50    0.05    --  108.56  62.00-178.00  102
  3  ω     91.00 123.00   0.50    0.05    --  108.56  62.00-178.00   64
  4  ω     41.00  67.00   0.50    0.05    --  108.56 -37.00 -30.00   52
  5  ω     38.00  69.00   0.50    0.05    --  108.56 -37.00 -90.00   62
  6  ω     34.00  76.00   0.50    0.05    --  108.56 -19.00-120.00   84
  7  ω     37.00  67.00   0.50    0.05    --  108.56 -37.00-120.00   60
  8  ω     36.00  62.00   0.50    0.05    --  108.56 -37.00 -60.00   52
  9  ω     61.00 109.00   0.50    0.05    --  108.56 -99.00 -60.00   96
 10  ω     78.00 126.00   0.50    0.05    --  108.56 -62.00  43.00   96
 11  ω     96.00 143.00   0.50    0.05    --  108.56  37.00 120.00   94
 12  ω     72.00 114.00   0.50    0.05    --   46.62 125.00  60.00   84
 13  ω     36.00  76.00   0.50    0.05    --  108.56 -19.00  90.00   80
 14  ω     41.00  70.00   0.50    0.05    --  108.56 -62.00  43.00   58
 15  ω     35.00  63.00   0.50    0.05    --  108.56 -37.00  30.00   56
 16  ω     36.00  62.00   0.50    0.05    --  108.56 -37.00  60.00   52
 17  ω     38.00  63.00   0.50    0.05    --  108.56 -37.00 150.00   50
 18  ω    -17.00  63.00   0.50    0.05    --   46.62 -62.00  43.00  160
 19  ω     35.00  69.00   0.50    0.05    --  108.56 -37.00-150.00   68
 20  ω     35.00  60.00   0.50    0.05    --  108.56 -37.00-180.00   50
 21  ω    -64.00 -19.00   0.50    0.05    --  -46.62  62.00-178.00   90
 22  ω    -13.00  16.00   0.50    0.05    --  -46.62  62.00-178.00   58
 23  ω    -60.00 -35.00   0.50    0.05    --  -84.50  62.00-178.00   50
 24  ω   -117.00 -91.00   0.50    0.05    --  -84.50 -99.00 120.00   52
 25  ω   -144.00-119.00   0.50    0.05    --  -84.50 -99.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0390026000
_diffrn_orient_matrix_UB_12      -0.0624411000
_diffrn_orient_matrix_UB_13      -0.0957875000
_diffrn_orient_matrix_UB_21      0.0479673000
_diffrn_orient_matrix_UB_22      0.1511162000
_diffrn_orient_matrix_UB_23      -0.0492136000
_diffrn_orient_matrix_UB_31      0.0630494000
_diffrn_orient_matrix_UB_32      -0.1539195000
_diffrn_orient_matrix_UB_33      -0.0093291000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.222
_diffrn_reflns_theta_min         3.101
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.715
_refine_diff_density_min         -2.112
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0393
_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)+(0.0700P)²+6.9737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1795
_reflns_number_total             1906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00459j3.cif
_cod_data_source_block           2-Me2CO
_cod_depositor_comments
'Adding full bibliography for 7243022--7243026.cif.'
_cod_database_code               7243024
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C10H6N2Br2Cl2Pt
_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.
;
_reflns_odcompleteness_completeness 100.00
_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 C(H,H,H) groups
2. Others
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C10(H10), C9(H9), C2(H2), C1(H1)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.039
_oxdiff_exptl_absorpt_empirical_full_min 0.619
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
Pt1 Pt 0.24267(2) 0.500000 0.51256(2) 0.02788(16) Uani 1 2 d S T P . .
Br1 Br 0.33540(6) 0.500000 0.64777(6) 0.0373(3) Uani 1 2 d S T P . .
Br2 Br 0.14295(6) 0.500000 0.61901(7) 0.0473(3) Uani 1 2 d S T P . .
Cl2 Cl 0.03348(13) 0.500000 0.11524(17) 0.0496(7) Uani 1 2 d S T P . .
Cl1 Cl 0.47343(13) 0.500000 0.17980(17) 0.0501(7) Uani 1 2 d S T P . .
O1 O 0.2540(5) 0.500000 0.0380(6) 0.062(3) Uani 1 2 d S T P . .
N2 N 0.1712(4) 0.500000 0.3934(5) 0.0306(16) Uani 1 2 d S T P . .
C6 C 0.2057(4) 0.500000 0.3131(5) 0.0230(16) Uani 1 2 d S T P . .
N1 N 0.3198(4) 0.500000 0.4152(5) 0.0292(16) Uani 1 2 d S T P . .
C5 C 0.2900(5) 0.500000 0.3256(6) 0.0260(16) Uani 1 2 d S T P . .
C7 C 0.1649(5) 0.500000 0.2247(6) 0.0279(17) Uani 1 2 d S T P . .
H7 H 0.189846 0.500000 0.169715 0.033 Uiso 1 2 calc R U P . .
C4 C 0.3358(5) 0.500000 0.2507(6) 0.0280(17) Uani 1 2 d S T P . .
H4 H 0.313816 0.500000 0.189172 0.034 Uiso 1 2 calc R U P . .
C10 C 0.0935(5) 0.500000 0.3883(6) 0.034(2) Uani 1 2 d S T P . .
H10 H 0.069081 0.500000 0.443677 0.041 Uiso 1 2 calc R U P . .
C12 C 0.2641(7) 0.500000 -0.0444(7) 0.041(2) Uani 1 2 d S T P . .
C8 C 0.0867(5) 0.500000 0.2229(6) 0.035(2) Uani 1 2 d S T P . .
C9 C 0.0504(5) 0.500000 0.3052(7) 0.037(2) Uani 1 2 d S T P . .
H9 H -0.002831 0.500000 0.303487 0.045 Uiso 1 2 calc R U P . .
C3 C 0.4150(5) 0.500000 0.2693(6) 0.0320(19) Uani 1 2 d S T P . .
C2 C 0.4463(5) 0.500000 0.3622(7) 0.045(3) Uani 1 2 d S T P . .
H2 H 0.499033 0.500000 0.376641 0.054 Uiso 1 2 calc R U P . .
C1 C 0.3971(5) 0.500000 0.4312(7) 0.048(3) Uani 1 2 d S T P . .
H1 H 0.417894 0.500000 0.493213 0.057 Uiso 1 2 calc R U P . .
C13 C 0.2008(8) 0.500000 -0.1183(10) 0.067(4) Uani 1 2 d S T P . .
H13A H 0.214101 0.419914 -0.169556 0.101 Uiso 0.5 1 calc R U P A -1
H13B H 0.191361 0.630837 -0.140094 0.101 Uiso 0.5 1 calc R U P A -1
H13C H 0.155477 0.449249 -0.093604 0.101 Uiso 0.5 1 calc R U P A -1
C11 C 0.3439(8) 0.500000 -0.0749(9) 0.071(4) Uani 1 2 d S T P . .
H11A H 0.345390 0.423207 -0.130870 0.106 Uiso 0.5 1 calc R U P B -1
H11B H 0.378340 0.445493 -0.026102 0.106 Uiso 0.5 1 calc R U P B -1
H11C H 0.359069 0.631300 -0.087377 0.106 Uiso 0.5 1 calc R U P B -1
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
_geom_angle_publ_flag
Br2 Pt1 Br1 88.20(4) . . ?
N2 Pt1 Br1 176.0(2) . . ?
N2 Pt1 Br2 95.8(2) . . ?
N1 Pt1 Br1 96.24(19) . . ?
N1 Pt1 Br2 175.56(19) . . ?
N1 Pt1 N2 79.7(3) . . ?
C6 N2 Pt1 115.4(5) . . ?
C6 N2 C10 118.4(7) . . ?
C10 N2 Pt1 126.3(6) . . ?
N2 C6 C5 114.5(7) . . ?
N2 C6 C7 122.7(7) . . ?
C7 C6 C5 122.8(7) . . ?
C5 N1 Pt1 115.5(6) . . ?
C5 N1 C1 117.7(8) . . ?
C1 N1 Pt1 126.8(6) . . ?
N1 C5 C6 114.9(7) . . ?
N1 C5 C4 122.2(8) . . ?
C4 C5 C6 122.9(7) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 C6 116.9(8) . . ?
C8 C7 H7 121.5 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.8(8) . . ?
C3 C4 H4 120.6 . . ?
N2 C10 H10 119.0 . . ?
C9 C10 N2 122.1(8) . . ?
C9 C10 H10 119.0 . . ?
O1 C12 C13 122.7(12) . . ?
O1 C12 C11 120.0(11) . . ?
C13 C12 C11 117.2(11) . . ?
C7 C8 Cl2 118.7(7) . . ?
C7 C8 C9 120.9(8) . . ?
C9 C8 Cl2 120.3(7) . . ?
C10 C9 C8 119.0(8) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C4 C3 Cl1 120.5(7) . . ?
C4 C3 C2 119.3(8) . . ?
C2 C3 Cl1 120.3(7) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 C3 118.0(8) . . ?
C1 C2 H2 121.0 . . ?
N1 C1 C2 124.1(8) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Br1 2.4197(9) . ?
Pt1 Br2 2.4093(10) . ?
Pt1 N2 2.029(8) . ?
Pt1 N1 2.018(7) . ?
Cl2 C8 1.732(9) . ?
Cl1 C3 1.703(9) . ?
O1 C12 1.206(13) . ?
N2 C6 1.342(10) . ?
N2 C10 1.356(11) . ?
C6 C5 1.472(11) . ?
C6 C7 1.400(11) . ?
N1 C5 1.342(10) . ?
N1 C1 1.355(11) . ?
C5 C4 1.389(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.391(12) . ?
C10 H10 0.9300 . ?
C10 C9 1.355(13) . ?
C12 C13 1.467(16) . ?
C12 C11 1.498(18) . ?
C8 C9 1.383(13) . ?
C9 H9 0.9300 . ?
C3 C2 1.394(13) . ?
C2 H2 0.9300 . ?
C2 C1 1.362(14) . ?
C1 H1 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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
_geom_torsion_publ_flag
Pt1 N2 C6 C5 0.000(1) . . . . ?
Pt1 N2 C6 C7 180.000(1) . . . . ?
Pt1 N2 C10 C9 180.000(1) . . . . ?
Pt1 N1 C5 C6 0.000(1) . . . . ?
Pt1 N1 C5 C4 180.000(1) . . . . ?
Pt1 N1 C1 C2 180.000(1) . . . . ?
Cl2 C8 C9 C10 180.000(1) . . . . ?
Cl1 C3 C2 C1 180.000(1) . . . . ?
N2 C6 C5 N1 0.000(1) . . . . ?
N2 C6 C5 C4 180.000(1) . . . . ?
N2 C6 C7 C8 0.000(1) . . . . ?
N2 C10 C9 C8 0.000(1) . . . . ?
C6 N2 C10 C9 0.000(1) . . . . ?
C6 C5 C4 C3 180.000(1) . . . . ?
C6 C7 C8 Cl2 180.000(1) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
N1 C5 C4 C3 0.000(1) . . . . ?
C5 C6 C7 C8 180.000(1) . . . . ?
C5 N1 C1 C2 0.000(1) . . . . ?
C5 C4 C3 Cl1 180.000(1) . . . . ?
C5 C4 C3 C2 0.000(1) . . . . ?
C7 C6 C5 N1 180.000(1) . . . . ?
C7 C6 C5 C4 0.000(1) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C4 C3 C2 C1 0.000(1) . . . . ?
C10 N2 C6 C5 180.000(1) . . . . ?
C10 N2 C6 C7 0.000(1) . . . . ?
C3 C2 C1 N1 0.000(1) . . . . ?
C1 N1 C5 C6 180.000(1) . . . . ?
C1 N1 C5 C4 0.000(1) . . . . ?
