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_7243646
_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         'C21 H24 Cl2 K N5 O2 Pt, C4 H9 N O'
_chemical_formula_sum            'C25 H33 Cl2 K N6 O3 Pt'
_chemical_formula_weight         770.66
_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             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                79.8210(10)
_cell_angle_beta                 87.1710(10)
_cell_angle_gamma                74.1520(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4967(2)
_cell_length_b                   10.2891(3)
_cell_length_c                   20.1177(5)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    90
_cell_measurement_theta_max      72.67
_cell_measurement_theta_min      4.47
_cell_volume                     1469.28(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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 0.983
_diffrn_measured_fraction_theta_max 0.961
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12451
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.663
_diffrn_reflns_theta_min         2.231
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.183
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0940 before and 0.0390 after correction. The Ratio of minimum to maximum transmission is 0.6328. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.968
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0314P)^2^+2.5253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5358
_reflns_number_total             5622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra05236e2.cif
_cod_data_source_block           1-DMA
_cod_original_cell_volume        1469.29(7)
_cod_database_code               7243646
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.581
_shelx_estimated_absorpt_t_min   0.085
_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 C(H,H,H,H,H,H) groups
2. Restrained distances
 C20B-N5B
 1.36 with sigma of 0.02
 C20B-O2
 1.25 with sigma of 0.02
3. Rigid bond restraints
 O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5A, C19A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5A, C20A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21A, C20A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N5B, C21B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20A, N5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20A, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20B, C18B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C20B \\sim C20A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N5B \\sim N5A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(N4B) = Uanis(N4A)
Uanis(C17A) = Uanis(C17B)
Uanis(N6A) = Uanis(N6B)
Uanis(C26) = Uanis(C24)
5. Others
 Fixed Sof: H16d(0.65) H16e(0.65) H16f(0.65) H16a(0.35) H16b(0.35) H16c(0.35)
 H14d(0.65) H14e(0.65) H14f(0.65) H14a(0.35) H14b(0.35) H14c(0.35) H25d(0.5)
 H25e(0.5) H25f(0.5) H25a(0.5) H25b(0.5) H25c(0.5) H15d(0.65) H15e(0.65)
 H15f(0.65) H15a(0.35) H15b(0.35) H15c(0.35) H23d(0.5) H23e(0.5) H23f(0.5)
 H23a(0.5) H23b(0.5) H23c(0.5) N4A(0.5) C17A(0.5) H22d(0.5) H22e(0.5) H22f(0.5)
 H22a(0.5) H22b(0.5) H22c(0.5) N6B(0.5) C24(0.5) N6A(0.5) C26(0.5) N4B(0.5)
 C17B(0.5) N5B(0.3) C21B(0.5) H21a(0.5) H21b(0.5) H21c(0.5) C19A(0.5) H19a(0.5)
 H19b(0.5) H19c(0.5) C18B(0.5) H18a(0.5) H18b(0.5) H18c(0.5) C19B(0.5)
 H19d(0.5) H19e(0.5) H19f(0.5) N5A(0.7) C20A(0.65) C20B(0.35) C21A(0.5)
 H21d(0.5) H21e(0.5) H21f(0.5) C18A(0.5) H18d(0.5) H18e(0.5) H18f(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C5(H5), C10(H10), C2(H2), C3(H3)
6.b Idealised Me refined as rotating group:
 C16(H16d,H16e,H16f), C16(H16a,H16b,H16c), C14(H14d,H14e,H14f), C14(H14a,H14b,
 H14c), C25(H25d,H25e,H25f), C25(H25a,H25b,H25c), C15(H15d,H15e,H15f), C15(H15a,
 H15b,H15c), C23(H23d,H23e,H23f), C23(H23a,H23b,H23c), C22(H22d,H22e,H22f),
 C22(H22a,H22b,H22c), C21B(H21a,H21b,H21c), C19A(H19a,H19b,H19c), C18B(H18a,
 H18b,H18c), C19B(H19d,H19e,H19f), C21A(H21d,H21e,H21f), C18A(H18d,H18e,H18f)
;
_shelx_res_checksum              5901
_olex2_submission_special_instructions 'No special instructions were received'