Potential Switchable Circularly Polarized Luminescence from Chiral Cyclometalated Platinum(II) Complexes.
Zhang, Xiao-Peng; Chang, Victoria Y.; Liu, Jian; Yang, Xiao-Liang; Huang, Wei; Li, Yizhi; Li, Cheng-Hui; Muller, Gilles; You, Xiao-Zeng; Inorganic chemistry 54 (2015) 143–152; doi:10.1021/ic5019136

data_4341881
_publ_section_title
;
 Potential Switchable Circularly Polarized Luminescence from Chiral
 Cyclometalated Platinum(II) Complexes.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              143
_journal_page_last               152
_journal_paper_doi               10.1021/ic5019136
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C40 H40 F3 N3 O3 Pt S'
_chemical_formula_sum            'C40 H40 F3 N3 O3 Pt S'
_chemical_formula_weight         894.90
_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                 115.869(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.598(6)
_cell_length_b                   18.956(6)
_cell_length_c                   10.500(3)
_cell_measurement_reflns_used    8641
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.251
_cell_measurement_theta_min      2.2275
_cell_volume                     3509.9(18)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0586
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11475
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    4.117
_exptl_absorpt_correction_T_max  0.6836
_exptl_absorpt_correction_T_min  0.4931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker,2000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.524
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0470
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_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^)+(0.1120P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                2867
_reflns_number_total             3075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5019136_si_005.cif
_cod_data_source_block           mo_20121221g_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341879--4341883.cif.
;
_cod_original_cell_volume        3509.9(19)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4341881