A Neutral Triphenylphosphine-Substituted <i>closo</i>-Decaborane: 1,6-(PPh~3~)~2~B~10~H~8~
Hai-Jun Yao; Chun-Hua Hu; Jian-Min Dou; Jie Sun; Jin-De Wei; Zu-En Huang; Ruo-Shui Jin; Pei-Ju Zheng; Acta Crystallographica Section C 54 (1998) IUC9800008–; doi:10.1107/S0108270198099764

data_2007195
_publ_section_title
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 A Neutral Triphenylphosphine-Substituted <i>closo</i>-Decaborane:
 1,6-(PPh~3~)~2~B~10~H~8~
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800008
_journal_paper_doi               10.1107/S0108270198099764
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C36 H38 B10 P2'
_chemical_formula_moiety         'C36 H38 B10 P2'
_chemical_formula_sum            'C36 H38 B10 P2'
_chemical_formula_weight         640.70
_chemical_name_systematic
' 1,6-di(triphenylphosphine)-closo-decaborane'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.87(2)
_cell_angle_beta                 117.920(10)
_cell_angle_gamma                100.90(2)
_cell_formula_units_Z            2
_cell_length_a                   10.753(2)
_cell_length_b                   18.955(4)
_cell_length_c                   10.326(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.1
_cell_measurement_theta_min      6.3
_cell_volume                     1796.4(7)
_computing_cell_refinement
;MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1985 & 1992)
;
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1985 & 1992)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985 & 1992)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device_type  'Rigaku AFC7R'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.1765
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5248
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.9571
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews (1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                2288
_reflns_number_total             4881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qa0034.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0739P)^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^)+(0.0739P)^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        1796.4(6)
_cod_database_code               2007195