Molecular insight into the non-innocence of a silica-support: the structure of a platinum‒silsesquioxane derivative
Quadrelli, Elsje Alessandra; Davies, John E.; Johnson, Brian F. G.; Feeder, Neil; Chemical Communications  (2000) 1031–; doi:10.1039/b000992j

data_7110879
_publ_section_title
;
 Molecular insight into the non-innocence of a silica-support: the
 structure of a platinum--silsesquioxane derivative
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1031
_journal_paper_doi               10.1039/b000992j
_journal_year                    2000
_chemical_formula_sum            'C46 H84 O12 Pt Si8'
_chemical_formula_weight         1248.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.9010(19)
_cell_angle_beta                 80.6610(19)
_cell_angle_gamma                83.003(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0900(4)
_cell_length_b                   11.7050(4)
_cell_length_c                   23.3350(9)
_cell_measurement_reflns_used    17791
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.91
_cell_volume                     2888.16(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
; 
"Collect" data collection software, Nonius B.V., 1998. 
;
_computing_data_reduction
; 
"Collect" data collection software, Nonius B.V., 1998. 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15708
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.892
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         10099
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          1.655
_refine_ls_shift/su_mean         0.118
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+4.2289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                7839
_reflns_number_total             10099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000992jsup1.cif
_cod_data_source_block           bj9971
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110879