Elastic deformability and luminescence of crystals of polyhalogenated platinum(ii)‒bipyridine complexes
Yoshida, Masaki; Makino, Yusuke; Sasaki, Toshiyuki; Sakamoto, Shunichi; Takamizawa, Satoshi; Kobayashi, Atsushi; Kato, Masako; CrystEngComm 23 (2021) 5891–5898; doi:10.1039/D1CE00459J

data_7243024
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w     29.00 118.00   0.50    0.05    --   46.62  62.00-178.00  178
  2  \w    127.00 178.00   0.50    0.05    --  108.56  62.00-178.00  102
  3  \w     91.00 123.00   0.50    0.05    --  108.56  62.00-178.00   64
  4  \w     41.00  67.00   0.50    0.05    --  108.56 -37.00 -30.00   52
  5  \w     38.00  69.00   0.50    0.05    --  108.56 -37.00 -90.00   62
  6  \w     34.00  76.00   0.50    0.05    --  108.56 -19.00-120.00   84
  7  \w     37.00  67.00   0.50    0.05    --  108.56 -37.00-120.00   60
  8  \w     36.00  62.00   0.50    0.05    --  108.56 -37.00 -60.00   52
  9  \w     61.00 109.00   0.50    0.05    --  108.56 -99.00 -60.00   96
 10  \w     78.00 126.00   0.50    0.05    --  108.56 -62.00  43.00   96
 11  \w     96.00 143.00   0.50    0.05    --  108.56  37.00 120.00   94
 12  \w     72.00 114.00   0.50    0.05    --   46.62 125.00  60.00   84
 13  \w     36.00  76.00   0.50    0.05    --  108.56 -19.00  90.00   80
 14  \w     41.00  70.00   0.50    0.05    --  108.56 -62.00  43.00   58
 15  \w     35.00  63.00   0.50    0.05    --  108.56 -37.00  30.00   56
 16  \w     36.00  62.00   0.50    0.05    --  108.56 -37.00  60.00   52
 17  \w     38.00  63.00   0.50    0.05    --  108.56 -37.00 150.00   50
 18  \w    -17.00  63.00   0.50    0.05    --   46.62 -62.00  43.00  160
 19  \w     35.00  69.00   0.50    0.05    --  108.56 -37.00-150.00   68
 20  \w     35.00  60.00   0.50    0.05    --  108.56 -37.00-180.00   50
 21  \w    -64.00 -19.00   0.50    0.05    --  -46.62  62.00-178.00   90
 22  \w    -13.00  16.00   0.50    0.05    --  -46.62  62.00-178.00   58
 23  \w    -60.00 -35.00   0.50    0.05    --  -84.50  62.00-178.00   50
 24  \w   -117.00 -91.00   0.50    0.05    --  -84.50 -99.00 120.00   52
 25  \w   -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       '\w 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/[\s^2^(Fo^2^)+(0.0700P)^2^+6.9737P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              35599
_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