Metallocenoids of platinum: Syntheses and structures of triangular triplatinum sandwich complexes of cycloheptatrienyl
Murahashi, Tetsuro; Usui, Kentaro; Inoue, Ryou; Ogoshi, Sensuke; Kurosawa, Hideo; Chemical Science 2 (2011) 117–; doi:10.1039/c0sc00269k

data_1515691
_publ_section_title
;
 Metallocenoids of platinum: Syntheses and structures of triangular
 triplatinum sandwich complexes of cycloheptatrienyl
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              117
_journal_paper_doi               10.1039/c0sc00269k
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C60 H41 B Cl2 F30 Pt3 '
_chemical_formula_sum            'C60 H41 B Cl2 F30 Pt3'
_chemical_formula_weight         1998.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Feb 6 16:56:49 2009'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                97.219(1)
_cell_angle_beta                 90.674(1)
_cell_angle_gamma                105.503(1)
_cell_formula_units_Z            2
_cell_length_a                   12.3189(5)
_cell_length_b                   15.2911(6)
_cell_length_c                   16.4704(5)
_cell_measurement_reflns_used    21420
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2962.60(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.111
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29229
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    7.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.35
_refine_diff_density_min         -3.01
_refine_ls_extinction_coef       0.0000
_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   0.988
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     892
_refine_ls_number_reflns         11375
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.5220
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                11375
_reflns_number_total             13421
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c0sc00269k.txt
_cod_data_source_block           usui4
_cod_original_cell_volume        2962.6(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C60 H41 B Cl2 F30 Pt3 '
_cod_database_code               1515691