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_1557792
_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, C H4 O'
_chemical_formula_sum            'C21 H18 Cl2 N4 O Pt'
_chemical_formula_weight         608.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                69.402(2)
_cell_angle_beta                 86.254(2)
_cell_angle_gamma                72.413(2)
_cell_formula_units_Z            2
_cell_length_a                   8.01850(10)
_cell_length_b                   10.5928(2)
_cell_length_c                   13.0124(3)
_cell_measurement_reflns_used    7707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3320
_cell_measurement_theta_min      3.6270
_cell_volume                     985.20(4)
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -96.00 -71.00   0.50    0.21    --  -42.55 158.00  25.00   50
  2  \w   -110.00 -49.00   0.50    0.21    --  -42.55-158.00  -8.00  122
  3  \w    -50.00 -25.00   0.50    0.21    --  -42.55 118.00-128.00   50
  4  \w     56.00  82.00   0.50    0.21    --   42.55-158.00  -8.00   52
  5  \w     49.00  84.00   0.50    0.21    --   42.55 158.00  25.00   70
  6  \w      6.00  92.00   0.50    0.21    --   42.55-118.00 145.00  172
  7  \w    -74.00 -49.00   0.50    0.26    --  -84.50 118.00-128.00   50
  8  \w   -142.00-117.00   0.50    0.26    --  -84.50-118.00 145.00   50
  9  \w    -80.00 -54.00   0.50    0.26    --  -84.50-158.00  -8.00   52
 10  \w    105.00 131.00   0.50    0.26    --  108.63 158.00  25.00   52
 11  \w     74.00 107.00   0.50    0.26    --  108.63-118.00 145.00   66
 12  \w    103.00 141.00   0.50    0.26    --  108.63 118.00-128.00   76
 13  \w     78.00 105.00   0.50    0.26    --  108.63-158.00  -8.00   54
 14  \w   -114.00 -89.00   0.50    0.21    --  -42.55 -57.00  30.00   50
 15  \w   -115.00 -70.00   0.50    0.21    --  -42.55-125.00-150.00   90
 16  \w    -86.00 -22.00   0.50    0.21    --  -42.55 -57.00  30.00  128
 17  \w     75.00 100.00   0.50    0.21    --   42.55 125.00-180.00   50
 18  \w     81.00 113.00   0.50    0.21    --   42.55  77.00-120.00   64
 19  \w     83.00 116.00   0.50    0.21    --   42.55 125.00 -30.00   66
 20  \w     14.00  72.00   0.50    0.21    --   42.55  77.00-120.00  116
 21  \w   -160.00-110.00   0.50    0.26    --  -84.50 -45.00 150.00  100
 22  \w    -65.00  -7.00   0.50    0.26    --  -84.50  30.00  90.00  116
 23  \w   -105.00 -68.00   0.50    0.26    --  -84.50 -45.00 150.00   74
 24  \w     30.00  65.00   0.50    0.26    --  108.63 -30.00  90.00   70
 25  \w     65.00 130.00   0.50    0.26    --  108.63 -61.00 120.00  130
 26  \w     38.00 108.00   0.50    0.26    --  108.63 -94.00-180.00  140
 27  \w     45.00  76.00   0.50    0.26    --  108.63 -45.00-150.00   62
 28  \w     43.00  78.00   0.50    0.26    --  108.63 -45.00 -60.00   70
 29  \w     87.00 117.00   0.50    0.26    --  108.63  45.00 -30.00   60
 30  \w     63.00  88.00   0.50    0.26    --  108.63 -77.00-180.00   50
 31  \w     51.00  76.00   0.50    0.26    --  108.63 -45.00  30.00   50
 32  \w     69.00 116.00   0.50    0.26    --  108.63-125.00  30.00   94
 33  \w     30.00  63.00   0.50    0.26    --  108.63 -30.00 150.00   66
 34  \w    121.00 147.00   0.50    0.26    --  108.63  45.00-180.00   52
 35  \w     97.00 137.00   0.50    0.26    --  108.63 -77.00-180.00   80
 36  \w     57.00 107.00   0.50    0.26    --  108.63 -94.00   0.00  100
 37  \w     42.00  78.00   0.50    0.26    --  108.63 -45.00  60.00   72
 38  \w     40.00  77.00   0.50    0.26    --  108.63 -45.00   0.00   74
 39  \w     31.00  59.00   0.50    0.26    --  108.63 -30.00 -60.00   56
 40  \w    115.00 176.00   0.50    0.26    --  108.63  30.00  60.00  122
 41  \w     32.00  66.00   0.50    0.26    --  108.63 -30.00-150.00   68
 42  \w     91.00 116.00   0.50    0.26    --  108.63-125.00  90.00   50
 43  \w     60.00  86.00   0.50    0.26    --  108.63-125.00  90.00   52
 44  \w     85.00 111.00   0.50    0.26    --  108.63  30.00  60.00   52
 45  \w     33.00  58.00   0.50    0.26    --  108.63 -30.00-180.00   50
 46  \w     34.00  63.00   0.50    0.26    --  108.63 -30.00 -90.00   58
 47  \w     44.00  69.00   0.50    0.26    --  108.63-125.00-180.00   50
 48  \w     73.00 100.00   0.50    0.26    --  108.63-125.00-180.00   54
 49  \w     94.00 119.00   0.50    0.26    --  108.63  45.00-180.00   50
 50  \w    128.00 164.00   0.50    0.26    --  108.63  45.00 -30.00   72
 51  \w    140.00 165.00   0.50    0.26    --  108.63 158.00  25.00   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      -0.0292560000
_diffrn_orient_matrix_UB_12      0.0348741000
_diffrn_orient_matrix_UB_13      -0.1240163000
_diffrn_orient_matrix_UB_21      -0.0443499000
_diffrn_orient_matrix_UB_22      0.1587729000
_diffrn_orient_matrix_UB_23      -0.0190453000
_diffrn_orient_matrix_UB_31      0.1946368000
_diffrn_orient_matrix_UB_32      -0.0090182000
_diffrn_orient_matrix_UB_33      -0.0169551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10329
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.633
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38652
_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            'clear light orange'
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.277
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.740
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3434
_reflns_number_total             3525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0fd00001a2.cif
_cod_data_source_block           o-Pt-MeOH
_cod_depositor_comments
'Adding full bibliography for 1557791--1557793.cif.'
_cod_database_code               1557792
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H14N4PtCl
_chemical_oxdiff_usercomment     150K
_reflns_odcompleteness_completeness 99.89
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C19(H19), C15(H15), C12(H12), C9(H9), C7(H7), C18(H18),
 C17(H17), C13(H13), C3(H3), C4(H4), C16(H16), C2(H2)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C)
2.c Idealised tetrahedral OH refined as rotating group:
 O008(H008)
;
_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 2.118
_oxdiff_exptl_absorpt_empirical_full_min 0.634