Site-Isolated Pt-SBA15 Materials from Tris(tert-butoxy)siloxy Complexes of Pt(II) and Pt(IV)
Ruddy, Daniel A.; Jarupatrakorn, Jonggol; Rioux, Robert M.; Miller, Jeffrey T.; McMurdo, Meredith J.; McBee, Jennifer L.; Tupper, Karl A.; Tilley, T. Don; Chemistry of Materials 20 (2008) 6517–; doi:10.1021/cm801598k

data_4001257
_publ_section_title
;
 Site-Isolated Pt-SBA15 Materials from Tris(tert-butoxy)siloxy Complexes
 of Pt(II) and Pt(IV)
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6517
_journal_paper_doi               10.1021/cm801598k
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C32 H66 O8 Pt Si2'
_chemical_formula_sum            'C32 H66 O8 Pt Si2'
_chemical_formula_weight         830.12
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 111.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.501(3)
_cell_length_b                   15.714(3)
_cell_length_c                   18.541(4)
_cell_measurement_reflns_used    3691
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      2.35
_cell_volume                     3939.8(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12433
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.664
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.037
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6510
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                5640
_reflns_number_total             6510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm801598k_si_002.cif
_cod_data_source_block           dr1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3939.8(15)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4001257