Turn-on type sensing of methanol vapor by a luminescent platinum(II) dichloride complex with 21-dibenzoarsacrown-7.
Sumida, Akifumi; Imoto, Hiroaki; Naka, Kensuke; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6682–6687; doi:10.1039/d1dt01133b

data_7707109
_publ_section_title
;
 Turn-on type sensing of methanol vapor by a luminescent platinum(II)
 dichloride complex with 21-dibenzoarsacrown-7.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6682
_journal_page_last               6687
_journal_paper_doi               10.1039/d1dt01133b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H66 As2 Br2 O12 Pt'
_chemical_formula_sum            'C56 H66 As2 Br2 O12 Pt'
_chemical_formula_weight         1435.83
_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
_audit_creation_date             2021-01-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-15 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                92.689(5)
_cell_angle_beta                 96.897(6)
_cell_angle_gamma                108.594(6)
_cell_formula_units_Z            1
_cell_length_a                   9.4839(7)
_cell_length_b                   11.2922(7)
_cell_length_c                   13.6685(10)
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.5870
_cell_measurement_theta_min      2.7450
_cell_volume                     1371.71(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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     88.00 115.00   0.15   12.50    --   30.00  54.00   0.00  180
  2  \w      5.00  39.95   0.15   12.50    --   30.00  54.00 120.00  233
  3  \w    -73.00 112.10   0.15   12.50    --   30.00  54.00-150.00 1234
  4  \w    -70.00  16.10   0.15   12.50    --   30.00  54.00   0.00  574
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    5.272
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and methanol  by solvent layering'
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.079
_refine_diff_density_max         4.705
_refine_diff_density_min         -3.770
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0794
_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^)+(0.1106P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4371
_reflns_number_total             6259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01133b2.cif
_cod_data_source_block           '[PtBr2(1)2]'
_cod_depositor_comments
'Adding full bibliography for 7707107--7707111.cif.'
_cod_original_cell_volume        1371.71(17)
_cod_database_code               7707109
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C10(H10A,H10B), C15(H15A,H15B), C9(H9A,H9B),
 C8(H8A,H8B), C12(H12A,H12B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C2(H2), C19(H19), C4(H4), C3(H3), C18(H18), C5(H5),
 C28(H28), C24(H24), C25(H25), C26(H26), C27(H27)
3.c Fitted hexagon refined as free rotating group:
 C28(C23,C24,C25,C26,C27)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              99392
_shelx_fab_checksum              76949
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a glass fibre'
_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
;