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_4329160
_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            'C39 H34 Cl F6 N2 O0 Pt Si2'
_chemical_formula_weight         931.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.648(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.084(3)
_cell_length_b                   37.329(17)
_cell_length_c                   15.811(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4167(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.7020
_exptl_absorpt_correction_T_min  0.2319
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       Block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0067(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+22.4295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                5390
_reflns_number_total             7055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202421d_si_002_1.cif
_cod_data_source_block           Complex_6_0.5(CH2ClCH2Cl)
_cod_original_cell_volume        4168(3)
_cod_database_code               4329160