Cooperative phenomenon of vapochromism and proton conduction of luminescent Pt(ii) complexes for the visualisation of proton conductivity.
Kobayashi, Atsushi; Imada, Shin-Ichiro; Wang, Dongjin; Nagao, Yuki; Yoshida, Masaki; Kato, Masako; Faraday discussions 225 (2021) 184–196; doi:10.1039/d0fd00001a

data_1557791
_publ_section_title
;
 Cooperative phenomenon of vapochromism and proton conduction of
 luminescent Pt(ii) complexes for the visualisation of proton
 conductivity.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              184
_journal_page_last               196
_journal_paper_doi               10.1039/d0fd00001a
_journal_volume                  225
_journal_year                    2021
_chemical_formula_moiety         'C20 H14 Cl N4 Pt, Cl, H2 O'
_chemical_formula_sum            'C20 H16 Cl2 N4 O Pt'
_chemical_formula_weight         595.36
_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             2020-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-06 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.5420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.30460(10)
_cell_length_b                   21.6781(3)
_cell_length_c                   15.9776(2)
_cell_measurement_reflns_used    7650
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.3120
_cell_measurement_theta_min      3.4290
_cell_volume                     1831.55(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -50.00  -8.00   0.50    0.48    --  -42.80 104.00-135.00   84
  2  \w     -1.00  84.00   0.50    0.48    --   42.80-104.00 123.00  170
  3  \w   -107.00 -82.00   0.50    0.80    --  -84.50-104.00 123.00   50
  4  \w    -71.00 -38.00   0.50    0.80    --  -84.50 104.00-135.00   66
  5  \w     49.00 109.00   0.50    0.80    --  108.63-104.00 123.00  120
  6  \w     86.00 149.00   0.50    0.80    --  108.63 104.00-135.00  126
  7  \w   -104.00 -70.00   0.50    0.48    --  -42.80-125.00 -90.00   68
  8  \w   -103.00 -72.00   0.50    0.48    --  -42.80-125.00-150.00   62
  9  \w     22.00  70.00   0.50    0.48    --   42.80  57.00 -30.00   96
 10  \w     76.00 117.00   0.50    0.48    --   42.80 125.00 -30.00   82
 11  \w     87.00 116.00   0.50    0.48    --   42.80  57.00 -30.00   58
 12  \w     91.00 116.00   0.50    0.80    --  108.63-125.00 -30.00   50
 13  \w     35.00  63.00   0.50    0.80    --  108.63-125.00 -30.00   56
 14  \w     35.00  66.00   0.50    0.80    --  108.63 -30.00 150.00   62
 15  \w     76.00 138.00   0.50    0.80    --  108.63 -77.00 150.00  124
 16  \w     34.00  59.00   0.50    0.80    --  108.63 -30.00 -60.00   50
 17  \w     30.00  60.00   0.50    0.80    --  108.63 -30.00   0.00   60
 18  \w     34.00  60.00   0.50    0.80    --  108.63 -45.00  90.00   52
 19  \w     36.00 117.00   0.50    0.80    --  108.63 -61.00 -90.00  162
 20  \w     37.00  66.00   0.50    0.80    --  108.63 -30.00  60.00   58
 21  \w     47.00 115.00   0.50    0.80    --  108.63-125.00  60.00  136
 22  \w     30.00  56.00   0.50    0.80    --  108.63 -30.00  90.00   52
 23  \w     44.00  77.00   0.50    0.80    --  108.63 -45.00 -30.00   66
 24  \w     39.00  78.00   0.50    0.80    --  108.63 -45.00 -90.00   78
;
_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      0.0032831000
_diffrn_orient_matrix_UB_12      0.0681334000
_diffrn_orient_matrix_UB_13      0.0274478000
_diffrn_orient_matrix_UB_21      0.2779960000
_diffrn_orient_matrix_UB_22      -0.0067545000
_diffrn_orient_matrix_UB_23      0.0347809000
_diffrn_orient_matrix_UB_31      0.0874367000
_diffrn_orient_matrix_UB_32      0.0189783000
_diffrn_orient_matrix_UB_33      -0.0859679000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.024
_diffrn_reflns_theta_max         67.024
_diffrn_reflns_theta_min         3.443
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.634
_refine_diff_density_min         -4.067
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0432
_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^)+(0.1020P)^2^+0.1562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3044
_reflns_number_total             3262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0fd00001a2.cif
_cod_data_source_block           o-Pt
_cod_depositor_comments
'Adding full bibliography for 1557791--1557793.cif.'
_cod_database_code               1557791
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         PtClC20N4H16
_chemical_oxdiff_usercomment     150K
_reflns_odcompleteness_completeness 99.97
_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 O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C9(H9), C17(H17), C3(H3), C19(H19), C20(H20), C4(H4),
 C12(H12), C13(H13), C2(H2), C18(H18), C14(H14), C15(H15)
;
_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 2.600
_oxdiff_exptl_absorpt_empirical_full_min 0.403