Synthesis and structural characterisation of platinum silasesquioxane complexes
Abbenhuis, Hendrikus C. L.; van Santen, Rutger A.; Burrows, Andrew D.; Palmer, Mark T.; Kooijman, Huub; Lutz, Martin; Spek, Anthony L.; Chemical Communications  (1998) 2627–; doi:10.1039/a808130a

data_7110398
_publ_section_title
;
 Synthesis and structural characterisation of platinum silasesquioxane
 complexes
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2627
_journal_paper_doi               10.1039/a808130a
_journal_year                    1998
_chemical_formula_moiety         'C38 H74 O12 Si8'
_chemical_formula_sum            'C38 H74 O12 Si8'
_chemical_formula_weight         947.69
_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                102.358(5)
_cell_angle_beta                 97.036(6)
_cell_angle_gamma                92.941(5)
_cell_formula_units_Z            4
_cell_length_a                   14.5232(12)
_cell_length_b                   15.7325(8)
_cell_length_c                   23.4701(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      13.75
_cell_measurement_theta_min      10.45
_cell_volume                     5182.2(6)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'locally modified CAD-4 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Enraf-Nonius CAD4T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17993
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         17304
_refine_ls_number_restraints     912
_refine_ls_restrained_S_all      1.385
_refine_ls_R_factor_all          0.2381
_refine_ls_R_factor_gt           0.1423
_refine_ls_shift/su_max          0.828
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3882
_refine_ls_wR_factor_ref         0.4489
_reflns_number_gt                7874
_reflns_number_total             17304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            808130asup1.cif
_cod_data_source_block           1a
_cod_database_code               7110398