Mechano-induced luminescent and chiroptical switching in chiral cyclometalated platinum(ii) complexes
Xiao-Peng Zhang; Jin-Feng Mei; Jian-Cheng Lai; Cheng-Hui Li; Xiao-Zeng You; Journal of Materials Chemistry C 3 (2015) 2350–2357; doi:10.1039/C4TC02800G

data_7234121
_publ_section_title
;
 Mechano-induced luminescent and chiroptical switching in chiral
 cyclometalated platinum(ii) complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2350
_journal_page_last               2357
_journal_paper_doi               10.1039/C4TC02800G
_journal_volume                  3
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C33 H29.5 F3 N3 O3 Pt S'
_chemical_formula_sum            'C33 H29.5 F3 N3 O3 Pt S'
_chemical_formula_weight         800.24
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.726(3)
_cell_angle_beta                 83.896(4)
_cell_angle_gamma                85.526(4)
_cell_formula_units_Z            2
_cell_length_a                   9.895(2)
_cell_length_b                   11.075(2)
_cell_length_c                   15.169(3)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.669
_cell_measurement_theta_min      2.4085
_cell_volume                     1567.8(5)
_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  SHELXTL
_computing_structure_solution    'SHELXTL(Bruker,2000) '
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9516
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    4.598
_exptl_absorpt_correction_T_max  0.5863
_exptl_absorpt_correction_T_min  0.3592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker,2000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             787
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.208
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.068(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         7612
_refine_ls_number_restraints     708
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+6.7464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                6437
_reflns_number_total             7612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-2350.cif
_cod_data_source_block           20130503b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C66 H59 F6 N6 O6 Pt2 S2'
_cod_original_formula_weight         1600.49
_cod_original_formula_moiety         'C66 H59 F6 N6 O6 Pt2 S2'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1567.8(6)
_cod_original_sg_symbol_H-M      'P1   '
_cod_database_code               7234121