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_7110397
_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_compound_source        'see text'
_chemical_formula_moiety         'C64 H96 O12 P2 Pt Si8, C2 H3 N'
_chemical_formula_sum            'C66 H99 N O12 P2 Pt Si8'
_chemical_formula_weight         1580.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.997(4)
_cell_length_b                   13.9845(11)
_cell_length_c                   21.803(2)
_cell_measurement_temperature    153
_cell_volume                     14634(2)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5  Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  'PLATON (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al, 1996)'
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type  'Enraf-Nonius CAD4T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12902
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.15
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             6544
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         12147
_refine_ls_number_restraints     778
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                7515
_reflns_number_total             12147
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            808130asup1.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[\'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7110397