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_7707107
_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 I2 O12 Pt'
_chemical_formula_sum            'C56 H66 As2 I2 O12 Pt'
_chemical_formula_weight         1529.81
_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   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                90
_cell_angle_beta                 105.920(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5612(5)
_cell_length_b                   9.5156(3)
_cell_length_c                   19.2931(7)
_cell_measurement_reflns_used    5239
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.7070
_cell_measurement_theta_min      3.0650
_cell_volume                     2747.24(17)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.893
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14326
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.648
_diffrn_reflns_theta_min         2.722
_exptl_absorpt_coefficient_mu    4.934
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.684
_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            orange
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0252P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6839
_reflns_number_total             8998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01133b2.cif
_cod_data_source_block           '[PtI2(1)2]'
_cod_depositor_comments
'Adding full bibliography for 7707107--7707111.cif.'
_cod_database_code               7707107
_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, All C(H,H,H,H) groups
2. Restrained distances
 C10-C9B \\sim C10-C9A
 with sigma of 0.02
 O2A-C9B \\sim O2A-C9A
 with sigma of 0.02
 O2A-C8 \\sim O2B-C8
 with sigma of 0.02
 O2A-C9B \\sim O2B-C9B
 with sigma of 0.02
 O2A-C9A \\sim O2B-C9A
 with sigma of 0.02
3. Others
 Sof(O2A)=Sof(H8BC)=Sof(H8BD)=Sof(H10C)=Sof(H10D)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 1-FVAR(1)
 Sof(H8AA)=Sof(H8AB)=Sof(H10A)=Sof(H10B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(O2B)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C13(H13A,H13B), C14(H14A,H14B), C7(H7A,H7B),
 C12(H12A,H12B), C8(H8AA,H8AB), C8(H8BC,H8BD), C10(H10A,H10B), C10(H10C,H10D),
 C11(H11A,H11B), C9B(H9BA,H9BB), C9A(H9AA,H9AB)
4.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C2(H2), C27(H27), C24(H24), C26(H26), C21(H21), C18(H18), C3(H3),
 C25(H25), C19(H19), C4(H4), C20(H20), C5(H5)
;
_shelx_res_checksum              33681
_olex2_submission_special_instructions 'No special instructions were received'