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_7707111
_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 Cl2 O12 Pt'
_chemical_formula_sum            'C56 H66 As2 Cl2 O12 Pt'
_chemical_formula_weight         1346.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4501(4)
_cell_length_b                   15.5883(6)
_cell_length_c                   22.6136(6)
_cell_measurement_reflns_used    6517
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.7570
_cell_measurement_theta_min      2.7610
_cell_volume                     5446.3(3)
_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      93.15
_diffrn_detector                 'CCD area detector'
_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 0.999
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.587
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.942
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.376
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0395P)^2^+20.8468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4174
_reflns_number_total             5573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01133b2.cif
_cod_data_source_block           '[PtCl2(1)2]'
_cod_depositor_comments
'Adding full bibliography for 7707107--7707111.cif.'
_cod_database_code               7707111
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.537
_shelx_estimated_absorpt_t_min   0.331
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O5-C14A
 1.43 with sigma of 0.02
 C12A-C11
 1.5 with sigma of 0.02
 O5_$1-C14B_$1
 1.43 with sigma of 0.02
 C12B_$1-C11_$1
 1.52 with sigma of 0.02
 C14B_$1-C13B_$1
 1.52 with sigma of 0.02
 C14A-C13A
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14B \\sim C14A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 O5, C14A, C13A, O4A, C12A, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C14B, C13B, O4B, C12B, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14A, C13B, O5, O4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, O2, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H11C)=Sof(H11D)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(O4A)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(O4B)=Sof(H11A)=Sof(H11B)=Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(C13B)=
 Sof(H13A)=Sof(H13B)=Sof(C14B)=Sof(H14C)=Sof(H14D)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C8(H8A,H8B), C15(H15A,H15B), C11(H11A,H11B),
 C11(H11C,H11D), C9(H9A,H9B), C10(H10A,H10B), C12B(H12A,H12B), C13B(H13A,H13B),
 C14A(H14A,H14B), C14B(H14C,H14D), C13A(H13C,H13D), C12A(H12C,H12D)
6.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C5(H5), C18(H18), C2(H2), C20(H20), C28(H28), C24(H24), C19(H19),
 C4(H4), C25(H25), C3(H3), C26(H26), C27(H27)
;
_shelx_res_checksum              26531
_olex2_submission_special_instructions 'No special instructions were received'