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_7110880
_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            'C84 H156 O24 Pt Si16 Tl2'
_chemical_formula_weight         2603.36
_space_group_IT_number           2
_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
_cell_angle_alpha                98.04(4)
_cell_angle_beta                 101.92(4)
_cell_angle_gamma                92.99(3)
_cell_formula_units_Z            2
_cell_length_a                   14.613(2)
_cell_length_b                   19.703(2)
_cell_length_c                   20.723(2)
_cell_measurement_temperature    180(2)
_cell_volume                     5760.3(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24096
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    4.229
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
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_refine_diff_density_min         -1.113
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.465
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14643
_refine_ls_number_restraints     152
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_refine_ls_restrained_S_obs      1.461
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_obs          0.0817
_refine_ls_shift/esd_max         -0.154
_refine_ls_shift/esd_mean        0.004
_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_all         0.2465
_refine_ls_wR_factor_obs         0.2119
_reflns_number_observed          9904
_reflns_number_total             14691
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000992jsup1.cif
_cod_data_source_block           bj9958
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5760.3(11)
_cod_database_code               7110880