Selenium and tellurium derivatives of a monocarbon platinacarbaborane complex †
Batten, Stewart A.; Jeffery, John C.; Rees, Leigh H.; Rudd, Martin D.; Stone, F. Gordon A.; Journal of the Chemical Society, Dalton Transactions  (1998) 2839–; doi:10.1039/a803702g

data_7028126
_publ_section_title
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 Selenium and tellurium derivatives of a monocarbon platinacarbaborane
 complex&#x200A;&#x2020;
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_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2839
_journal_paper_doi               10.1039/a803702g
_journal_year                    1998
_chemical_formula_sum            'C31 H56 B10 P2 Pt2 Te3'
_chemical_formula_weight         1371.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.050(5)
_cell_length_b                   10.0228(15)
_cell_length_c                   21.422(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4276.7(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens 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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19603
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    8.638
_exptl_absorpt_correction_T_max  0.7612
_exptl_absorpt_correction_T_min  0.3684
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.171
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_restrained_S_obs      1.139
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+17.5048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0715
_refine_ls_wR_factor_obs         0.0648
_reflns_number_observed          6599
_reflns_number_total             7485
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            G803702sup1.cif
_cod_data_source_block           5
_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 2.4.2 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/[\s^2^(Fo^2^)+(0.0248P)^2^+17.5048P] 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^)+(0.0248P)^2^+17.5048P] 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        4276.7(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7028126