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_7243023
_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(C4 H6 N2)'
_chemical_formula_sum            'C12 H9 Cl4 N3 Pt'
_chemical_formula_weight         532.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/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                 92.547(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.20500(10)
_cell_length_b                   15.1349(4)
_cell_length_c                   11.8849(4)
_cell_measurement_reflns_used    1968
_cell_measurement_temperature    150
_cell_measurement_theta_max      75.7860
_cell_measurement_theta_min      3.6970
_cell_volume                     755.63(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 0.997
_diffrn_measured_fraction_theta_max 0.951
_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    -66.00  27.00   0.50    0.16    --  -46.37  69.00 151.00  186
  2  \w    -45.00 -19.00   0.50    0.20    --  -84.50  69.00 151.00   52
  3  \w    -60.00 -11.00   0.50    0.20    --  -84.50  37.00   0.00   98
  4  \w    -97.00 -26.00   0.50    0.16    --  -46.37 -69.00  19.00  142
  5  \w     17.00  57.00   0.50    0.16    --   46.37 -69.00  19.00   80
  6  \w     45.00  90.00   0.50    0.20    --  108.56 -69.00  19.00   90
  7  \w     93.00 128.00   0.50    0.20    --  108.56 -69.00  19.00   70
  8  \w    112.00 177.00   0.50    0.20    --  108.56  19.00  90.00  130
  9  \w    120.00 178.00   0.50    0.20    --  108.56  69.00 151.00  116
 10  \w    105.00 176.00   0.50    0.20    --  108.56  77.00  90.00  142
 11  \w     88.00 114.00   0.50    0.20    --  108.56  69.00 151.00   52
 12  \w     73.00 106.00   0.50    0.16    --   46.37 125.00   0.00   66
 13  \w     35.00  62.00   0.50    0.20    --  108.56 -19.00  90.00   54
 14  \w     34.00  65.00   0.50    0.20    --  108.56 -19.00  30.00   62
 15  \w     35.00  66.00   0.50    0.20    --  108.56 -37.00   0.00   62
 16  \w     47.00  73.00   0.50    0.20    --  108.56 -77.00-120.00   52
 17  \w     96.00 125.00   0.50    0.20    --  108.56 -77.00-120.00   58
 18  \w     35.00  68.00   0.50    0.20    --  108.56 -37.00-150.00   66
 19  \w     33.00  70.00   0.50    0.20    --  108.56 -19.00-180.00   74
 20  \w     33.00  58.00   0.50    0.20    --  108.56 -19.00 150.00   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      -0.0507253000
_diffrn_orient_matrix_UB_12      0.0061674000
_diffrn_orient_matrix_UB_13      -0.1289664000
_diffrn_orient_matrix_UB_21      0.2288864000
_diffrn_orient_matrix_UB_22      0.0794676000
_diffrn_orient_matrix_UB_23      -0.0015567000
_diffrn_orient_matrix_UB_31      0.2816344000
_diffrn_orient_matrix_UB_32      -0.0633757000
_diffrn_orient_matrix_UB_33      -0.0145544000
_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  0.0559
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4364
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.394
_diffrn_reflns_theta_min         3.723
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71677
_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 yellow'
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.204
_refine_diff_density_min         -2.533
_refine_diff_density_rms         0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+10.0108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1464
_reflns_number_total             1589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00459j3.cif
_cod_data_source_block           1-MeCN
_cod_depositor_comments
'Adding full bibliography for 7243022--7243026.cif.'
_cod_database_code               7243023
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C10H6N2Cl4Pt
_chemical_oxdiff_usercomment     150K
_reflns_odcompleteness_completeness 99.79
_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: H7A(0.5) H7B(0.5) H7C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_shelx_res_checksum              57801
_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 1.930
_oxdiff_exptl_absorpt_empirical_full_min 0.770