Vapochromic and Mechanochromic Phosphorescence Materials Based on a Platinum(II) Complex with 4-Trifluoromethylphenylacetylide
Xu Zhang; Jin-Yun Wang; Jun Ni; Li-Yi Zhang; Zhong-Ning Chen; Inorganic Chemistry 51 (2012) 5569–5579; doi:10.1021/ic202421d

data_4329162
_publ_section_title
;
 Vapochromic and Mechanochromic Phosphorescence Materials Based on a
 Platinum(II) Complex with 4-Trifluoromethylphenylacetylide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5569
_journal_page_last               5579
_journal_paper_doi               10.1021/ic202421d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C42 H40 F6 N2 O Pt Si2'
_chemical_formula_weight         954.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.179(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.388(7)
_cell_length_b                   39.549(15)
_cell_length_c                   13.504(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8962(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29291
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         7903
_refine_ls_number_restraints     2991
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1216P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                5934
_reflns_number_total             7903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202421d_si_002_3.cif
_cod_data_source_block           6_THF
_cod_original_cell_volume        8963(6)
_cod_database_code               4329162