Solvent-tuned charge-transfer properties of chiral Pt(ii) complex and TCNQ˙− anion adducts
Zhang, Xiao-Peng; Wang, Li-Li; Zhang, Da-Shuai; Qi, Xiao-Wei; Shi, Zai-Feng; Lin, Qiang; RSC Advances 8 (2018) 10756–; doi:10.1039/C8RA01330F

data_7230305
_publ_section_title
;
 Solvent-tuned charge-transfer properties of chiral Pt(ii) complex and
 TCNQ&#x02D9;&#x2212; anion adducts
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              10756
_journal_paper_doi               10.1039/C8RA01330F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C44 H34 N7 Pt'
_chemical_formula_sum            'C44 H34 N7 Pt'
_chemical_formula_weight         855.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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
_audit_update_record
;
2018-02-09 deposited with the CCDC.
2018-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.42
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.809(7)
_cell_length_b                   19.125(18)
_cell_length_c                   24.66(2)
_cell_measurement_reflns_used    1318
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.323
_cell_measurement_theta_min      2.2845
_cell_volume                     3683(6)
_computing_cell_refinement       SMART
_computing_data_collection       SMART,(Bruker,2000)
_computing_data_reduction        SAINT(Bruker,2000)
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1396
_diffrn_reflns_av_sigmaI/netI    0.1426
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_T_max  0.6550
_exptl_absorpt_correction_T_min  0.3912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker,2000
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.501
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.00091(8)
_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   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6495
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.1037
_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^)+(0.0612P)^2^+80.1724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2525
_reflns_number_gt                3460
_reflns_number_total             6495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra01330f2.cif
_cod_data_source_block           0
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7230305