Coordination-based vapochromic behavior of a luminescent Pt(ii) complex with potassium ions
Shigeta, Yasuhiro; Nanko, Ryota; Amemori, Shogo; Mizuno, Motohiro; RSC Advances 11 (2021) 30046–30053; doi:10.1039/D1RA05236E

data_7243647
_publ_section_title
;
 Coordination-based vapochromic behavior of a luminescent Pt(ii) complex
 with potassium ions
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              30046
_journal_page_last               30053
_journal_paper_doi               10.1039/D1RA05236E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '0.13(C122 H90 Cl16 K8 N30 O6 Pt8)'
_chemical_formula_sum            'C15.25 H11.25 Cl2 K N3.75 O0.75 Pt'
_chemical_formula_weight         564.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-20 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   41.7895(9)
_cell_length_b                   8.5044(2)
_cell_length_c                   21.2104(4)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    90
_cell_measurement_theta_max      72.43
_cell_measurement_theta_min      4.38
_cell_volume                     7175.7(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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      90
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27578
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.435
_diffrn_reflns_theta_min         2.221
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.518
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1306 before and 0.0642 after correction. The Ratio of minimum to maximum transmission is 0.5223. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_description       needle
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details
;
 Flack x determined using 3576 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.419(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         11342
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0372P)^2^+37.9969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.608
_reflns_Friedel_fraction_full    0.621
_reflns_Friedel_fraction_max     0.602
_reflns_number_gt                10471
_reflns_number_total             11342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra05236e2.cif
_cod_data_source_block           1-DMF
_cod_database_code               7243647
_shelx_shelxl_version_number     2018/3
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C39) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 C12, Pt1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, Cl6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C56(H56), C53(H53), C59(H59)
4.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C24(H24), C10(H10), C37(H37), C42(H42), C49(H49), C5(H5), C34(H34),
 C3(H3), C31(H31), C41(H41), C47(H47), C36(H36), C21(H21), C2(H2), C8(H8),
 C18(H18), C11(H11), C16(H16), C15(H15), C28(H28), C44(H44), C23(H23), C50(H50)
4.c Idealised Me refined as rotating group:
 C58(H58a,H58b,H58c), C54(H54a,H54b,H54c), C57(H57a,H57b,H57c), C55(H55a,H55b,
 H55c), C61(H61a,H61b,H61c), C60(H60a,H60b,H60c)
;
_shelx_res_checksum              31021
_olex2_submission_special_instructions 'No special instructions were received'