1-Phenyl-3,3-bis(triethylphosphine)-1,2-dicarba-3-platina-<i>closo</i>-dodecaborane 0.5-Dichloromethane Solvate
Thomas, Rhodri Ll.; Welch, Alan J.; Kyd, Gwenda O.; Acta Crystallographica Section C 54 (1998) 588–591; doi:10.1107/S0108270197017204

data_2007245
_publ_section_title
;1-Phenyl-3,3-bis(triethylphosphine)-1,2-dicarba-3-platina-<i>closo</i>-dodecaborane
 0.5-Dichloromethane Solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              588
_journal_page_last               591
_journal_paper_doi               10.1107/S0108270197017204
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pt(C8 H15 B9)(C6 H15 P)2], 0.5CH2 Cl2'
_chemical_formula_moiety         'C20.50 H46 B9 Cl P2 Pt'
_chemical_formula_sum            'C20.5 H46 B9 Cl P2 Pt'
_chemical_formula_weight         682.34
_chemical_name_systematic
;
1-Phenyl-3,3-bis(triethylphosphine)-1,2-dicarba-3-platina-closo-dodecaborane
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.354(7)
_cell_length_b                   10.260(2)
_cell_length_c                   17.400(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     5954(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADABS (Gould & Smith, 1986)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5409
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  480
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.920
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   refined_from_\DF
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.606
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.008(11)'
_refine_ls_abs_structure_Flack   0.008(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.043P)^2^+5.2421P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.080
_refine_ls_wR_factor_obs         .075
_reflns_number_gt                4593
_reflns_number_total             5409
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mu1341.cif
_cod_data_source_block           pet2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.043P)^2^+5.2421P] 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^)+(0.043P)^2^+5.2421P] 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        5954.5(2)
_cod_original_formula_sum        'C20.50 H46 B9 Cl P2 Pt'
_cod_database_code               2007245
_cod_database_fobs_code          2007245