Reversible and irreversible stimuli-responsive chromism of a square-planar platinum(ii) salt
Li, Depeng; Guan, Qingqing; Hu, Xiaoyun; Su, Yuhong; Su, Zhen; RSC Advances 13 (2023) 24878–24886; doi:10.1039/D3RA03554A

data_7247240
_publ_section_title
;
 Reversible and irreversible stimuli-responsive chromism of a
 square-planar platinum(ii) salt
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              24878
_journal_page_last               24886
_journal_paper_doi               10.1039/D3RA03554A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C16 H11 N4 O Pt, C F3 O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C17 H12 F3 N4 O4.5 Pt S'
_chemical_formula_weight         628.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-09
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-05-18 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.78310(10)
_cell_length_b                   23.8581(3)
_cell_length_c                   23.5997(3)
_cell_measurement_reflns_used    12957
_cell_measurement_temperature    292.99(11)
_cell_measurement_theta_max      71.3830
_cell_measurement_theta_min      2.6530
_cell_volume                     3817.68(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_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     40.00  84.00   0.50    0.50    --   42.30  57.00-180.00   88
  2  \w     82.00 108.00   0.50    0.50    --   42.30  77.00-120.00   52
  3  \w    106.00 132.00   0.50    0.50    --   42.30  77.00-180.00   52
  4  \w     85.00 132.00   0.50    0.50    --   42.30  77.00 -60.00   94
  5  \w     22.00  48.00   0.50    0.50    --   42.30 -82.00 -90.00   52
  6  \w    -33.00  86.00   0.50    0.50    --   42.30 -82.00  30.00  238
  7  \w    -32.00  19.00   0.50    0.50    --   42.30 -82.00 -90.00  102
  8  \w     16.00 111.00   0.50    0.50    --  101.60 -82.00   0.00  190
  9  \w     30.00  56.00   0.50    0.50    --  101.60 -82.00 120.00   52
 10  \w     12.00 124.00   0.50    0.50    --  101.60 -63.00-150.00  224
 11  \w     70.00 189.00   0.50    0.50    --  101.60  50.00-180.00  238
 12  \w     28.00 111.00   0.50    0.50    --  101.60 -82.00  90.00  166
 13  \w     67.00 115.00   0.50    0.50    --  101.60 -82.00 120.00   96
 14  \w     19.00  45.00   0.50    0.50    --  101.60 -82.00  30.00   52
 15  \w     79.00 104.00   0.50    0.50    --  101.60 -82.00  30.00   50
 16  \w     69.00 191.00   0.50    0.50    --  101.60  12.00 120.00  244
 17  \w     73.00 101.00   0.50    0.50    --  101.60 -82.00 -30.00   56
 18  \w     29.00  55.00   0.50    0.50    --  101.60  12.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0466466000
_diffrn_orient_matrix_UB_12      0.0256489000
_diffrn_orient_matrix_UB_13      0.0580225000
_diffrn_orient_matrix_UB_21      -0.0076041000
_diffrn_orient_matrix_UB_22      -0.0591451000
_diffrn_orient_matrix_UB_23      0.0259742000
_diffrn_orient_matrix_UB_31      0.2223059000
_diffrn_orient_matrix_UB_32      0.0033844000
_diffrn_orient_matrix_UB_33      0.0149339000
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21395
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.709
_diffrn_reflns_theta_min         2.634
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0364
_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/[\s^2^(Fo^2^)+(0.0654P)^2^+1.2335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6391
_reflns_number_total             7263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra03554a2.cif
_cod_data_source_block           xj-2
_cod_original_formula_sum        'C17 H12 F3 N4 O4.50 Pt S'
_cod_database_code               7247240
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31)
;
_shelx_res_checksum              17574
_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 6.014
_oxdiff_exptl_absorpt_empirical_full_min 0.574