#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:32:02 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243025.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_7243025
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 Cl4 N2 Pt, 0.5(C6 H12 O2)'
_chemical_formula_sum            'C13 H12 Cl4 N2 O Pt'
_chemical_formula_weight         549.14
_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                 93.761(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3962(4)
_cell_length_b                   6.72420(10)
_cell_length_c                   14.1075(3)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.1700
_cell_measurement_theta_min      3.1200
_cell_volume                     1646.68(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -46.00   0.50    0.53    --  -46.37 -28.00  16.00   70
  2  ω     34.00 121.00   0.50    0.53    --   46.37  28.00 178.00  174
  3  ω    -19.00  50.00   0.50    0.53    --   46.37 -28.00  16.00  138
  4  ω   -113.00 -71.00   0.50    0.44    --  -84.50 -28.00  16.00   84
  5  ω    -59.00 -33.00   0.50    0.44    --  -84.50  28.00 178.00   52
  6  ω    105.00 170.00   0.50    0.44    --  108.56  28.00 178.00  130
  7  ω     33.00  65.00   0.50    0.44    --  108.56 -28.00  16.00   64
  8  ω     65.00  95.00   0.50    0.53    --   46.37-125.00-180.00   60
  9  ω   -123.00 -85.00   0.50    0.44    --  -84.50 -99.00 120.00   76
 10  ω    -68.00 -11.00   0.50    0.44    --  -84.50  37.00   0.00  114
 11  ω   -155.00-130.00   0.50    0.44    --  -84.50 -99.00 120.00   50
 12  ω     39.00  68.00   0.50    0.44    --  108.56 -37.00-150.00   58
 13  ω     41.00  76.00   0.50    0.44    --  108.56 -19.00-120.00   70
 14  ω     35.00  68.00   0.50    0.44    --  108.56 -37.00-180.00   66
 15  ω     36.00  68.00   0.50    0.44    --  108.56 -19.00 -30.00   64
 16  ω     37.00  69.00   0.50    0.44    --  108.56 -37.00 -60.00   64
 17  ω     43.00  69.00   0.50    0.44    --  108.56 -37.00  60.00   52
 18  ω     81.00 106.00   0.50    0.44    --  108.56 -99.00  90.00   50
 19  ω     70.00  97.00   0.50    0.44    --  108.56 -99.00-150.00   54
 20  ω     38.00  64.00   0.50    0.44    --  108.56 -37.00  90.00   52
 21  ω     48.00  74.00   0.50    0.44    --  108.56 -99.00  90.00   52
 22  ω     44.00  69.00   0.50    0.44    --  108.56 -99.00 -90.00   50
 23  ω     45.00  70.00   0.50    0.44    --  108.56 -19.00-150.00   50
 24  ω     37.00  63.00   0.50    0.44    --  108.56 -99.00-120.00   52
 25  ω     73.00 102.00   0.50    0.44    --  108.56 -99.00-120.00   58
 26  ω     41.00  74.00   0.50    0.44    --  108.56 -99.00 -30.00   66
;
_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      0.0876842000
_diffrn_orient_matrix_UB_12      -0.0107509000
_diffrn_orient_matrix_UB_13      0.0230780000
_diffrn_orient_matrix_UB_21      -0.0107244000
_diffrn_orient_matrix_UB_22      0.0812076000
_diffrn_orient_matrix_UB_23      0.1003663000
_diffrn_orient_matrix_UB_31      -0.0084636000
_diffrn_orient_matrix_UB_32      -0.2140417000
_diffrn_orient_matrix_UB_33      0.0369335000
_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  0.0339
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5205
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.492
_diffrn_reflns_theta_min         3.139
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20453
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.716
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+4.3382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1786
_reflns_number_total             1828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00459j3.cif
_cod_data_source_block           1-Me2CO
_cod_depositor_comments
'Adding full bibliography for 7243022--7243026.cif.'
_cod_database_code               7243025
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C10H6N2Cl4
_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 99.88
_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:
 C10(H10), C9(H9), C4(H4), C1(H1), C7(H7), C2(H2)
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 2.242
_oxdiff_exptl_absorpt_empirical_full_min 0.528
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 0.75600(2) 0.500000 0.48235(2) 0.02336(12) Uani 1 2 d S T P . .
Cl1 Cl 0.66518(9) 0.500000 0.35589(11) 0.0315(3) Uani 1 2 d S T P . .
Cl2 Cl 0.85162(10) 0.500000 0.37709(12) 0.0353(4) Uani 1 2 d S T P . .
Cl3 Cl 0.52607(10) 0.500000 0.82535(12) 0.0467(4) Uani 1 2 d S T P . .
Cl4 Cl 0.96937(10) 0.500000 0.87766(13) 0.0469(4) Uani 1 2 d S T P . .
N2 N 0.8288(3) 0.500000 0.5987(4) 0.0253(11) Uani 1 2 d S T P . .
N1 N 0.6793(3) 0.500000 0.5825(4) 0.0269(11) Uani 1 2 d S T P . .
O1 O 0.7474(4) 0.500000 0.9623(4) 0.0571(18) Uani 1 2 d S T P . .
C6 C 0.7948(3) 0.500000 0.6834(4) 0.0243(12) Uani 1 2 d S T P . .
C12 C 0.7382(5) 0.500000 1.0461(6) 0.0362(15) Uani 1 2 d S T P . .
C3 C 0.5856(4) 0.500000 0.7326(5) 0.0325(13) Uani 1 2 d S T P . .
C10 C 0.9063(4) 0.500000 0.6011(5) 0.0333(14) Uani 1 2 d S T P . .
H10 H 0.930131 0.500000 0.543939 0.040 Uiso 1 2 calc R U P . .
C9 C 0.9524(4) 0.500000 0.6862(5) 0.0371(15) Uani 1 2 d S T P . .
H9 H 1.005849 0.500000 0.686159 0.044 Uiso 1 2 calc R U P . .
C8 C 0.9157(4) 0.500000 0.7705(5) 0.0336(14) Uani 1 2 d S T P . .
C4 C 0.6643(4) 0.500000 0.7496(4) 0.0277(12) Uani 1 2 d S T P . .
H4 H 0.686358 0.500000 0.811445 0.033 Uiso 1 2 calc R U P . .
C1 C 0.6019(4) 0.500000 0.5676(5) 0.0324(14) Uani 1 2 d S T P . .
H1 H 0.580532 0.500000 0.505437 0.039 Uiso 1 2 calc R U P . .
C5 C 0.7096(3) 0.500000 0.6737(4) 0.0231(11) Uani 1 2 d S T P . .
C7 C 0.8364(4) 0.500000 0.7698(5) 0.0303(13) Uani 1 2 d S T P . .
H7 H 0.811632 0.500000 0.826288 0.036 Uiso 1 2 calc R U P . .
C2 C 0.5534(4) 0.500000 0.6407(5) 0.0352(15) Uani 1 2 d S T P . .
H2 H 0.500260 0.500000 0.628429 0.042 Uiso 1 2 calc R U P . .
C13 C 0.8047(6) 0.500000 1.1179(7) 0.063(3) Uani 1 2 d S T P . .
H13A H 0.847876 0.435810 1.091958 0.095 Uiso 0.5 1 calc R U P A -1
H13B H 0.790946 0.429634 1.173566 0.095 Uiso 0.5 1 calc R U P A -1
H13C H 0.818104 0.634556 1.134635 0.095 Uiso 0.5 1 calc R U P A -1
C11 C 0.6594(6) 0.500000 1.0815(7) 0.066(3) Uani 1 2 d S T P . .
H11A H 0.623387 0.449743 1.032811 0.098 Uiso 0.5 1 calc R U P B -1
H11B H 0.645376 0.633268 1.097553 0.098 Uiso 0.5 1 calc R U P B -1
H11C H 0.658688 0.416989 1.136750 0.098 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'
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
Cl2 Pt1 Cl1 89.33(6) . . ?
N2 Pt1 Cl1 175.86(14) . . ?
N2 Pt1 Cl2 94.81(15) . . ?
N2 Pt1 N1 80.6(2) . . ?
N1 Pt1 Cl1 95.25(15) . . ?
N1 Pt1 Cl2 175.42(15) . . ?
C6 N2 Pt1 115.4(4) . . ?
C10 N2 Pt1 126.7(5) . . ?
C10 N2 C6 117.9(6) . . ?
C1 N1 Pt1 126.4(4) . . ?
C1 N1 C5 118.0(5) . . ?
C5 N1 Pt1 115.6(4) . . ?
N2 C6 C5 114.0(5) . . ?
N2 C6 C7 122.8(6) . . ?
C7 C6 C5 123.2(5) . . ?
O1 C12 C13 121.5(9) . . ?
O1 C12 C11 120.8(8) . . ?
C13 C12 C11 117.7(9) . . ?
C4 C3 Cl3 120.6(5) . . ?
C4 C3 C2 120.1(6) . . ?
C2 C3 Cl3 119.2(5) . . ?
N2 C10 H10 118.7 . . ?
N2 C10 C9 122.5(6) . . ?
C9 C10 H10 118.7 . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.8(6) . . ?
C8 C9 H9 121.1 . . ?
C9 C8 Cl4 120.0(5) . . ?
C7 C8 Cl4 119.3(5) . . ?
C7 C8 C9 120.7(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(6) . . ?
C2 C1 H1 118.7 . . ?
N1 C5 C6 114.3(5) . . ?
N1 C5 C4 122.2(6) . . ?
C4 C5 C6 123.5(5) . . ?
C6 C7 C8 118.3(6) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C3 C2 H2 120.8 . . ?
C1 C2 C3 118.4(6) . . ?
C1 C2 H2 120.8 . . ?
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 Cl1 2.3042(16) . ?
Pt1 Cl2 2.3014(15) . ?
Pt1 N2 2.006(5) . ?
Pt1 N1 2.006(5) . ?
Cl3 C3 1.721(6) . ?
Cl4 C8 1.724(7) . ?
N2 C6 1.368(8) . ?
N2 C10 1.347(8) . ?
N1 C1 1.349(8) . ?
N1 C5 1.357(8) . ?
O1 C12 1.204(10) . ?
C6 C5 1.479(8) . ?
C6 C7 1.376(8) . ?
C12 C13 1.486(11) . ?
C12 C11 1.489(13) . ?
C3 C4 1.374(9) . ?
C3 C2 1.378(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.399(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.386(11) . ?
C8 C7 1.380(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(9) . ?
C7 H7 0.9300 . ?
C2 H2 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 C1 C2 180.000(1) . . . . ?
Pt1 N1 C5 C6 0.000(1) . . . . ?
Pt1 N1 C5 C4 180.000(1) . . . . ?
Cl3 C3 C4 C5 180.000(1) . . . . ?
Cl3 C3 C2 C1 180.000(1) . . . . ?
Cl4 C8 C7 C6 180.000(1) . . . . ?
N2 C6 C5 N1 0.000(1) . . . . ?
N2 C6 C5 C4 180.000(1) . . . . ?
N2 C6 C7 C8 0.000(2) . . . . ?
N2 C10 C9 C8 0.000(2) . . . . ?
N1 C1 C2 C3 0.000(2) . . . . ?
C6 N2 C10 C9 0.000(2) . . . . ?
C3 C4 C5 N1 0.000(2) . . . . ?
C3 C4 C5 C6 180.000(1) . . . . ?
C10 N2 C6 C5 180.000(1) . . . . ?
C10 N2 C6 C7 0.000(2) . . . . ?
C10 C9 C8 Cl4 180.000(1) . . . . ?
C10 C9 C8 C7 0.000(2) . . . . ?
C9 C8 C7 C6 0.000(2) . . . . ?
C4 C3 C2 C1 0.000(2) . . . . ?
C1 N1 C5 C6 180.000(1) . . . . ?
C1 N1 C5 C4 0.000(2) . . . . ?
C5 N1 C1 C2 0.000(2) . . . . ?
C5 C6 C7 C8 180.000(1) . . . . ?
C7 C6 C5 N1 180.000(1) . . . . ?
C7 C6 C5 C4 0.000(2) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?
