1-Diisopropylphosphino-2-methyl-1,2-dicarba-<i>closo</i>-dodecaborane(12), (1), and 1,2-Bis(diisopropylphosphino)-1,2-dicarba-<i>closo</i>-dodecaborane(12), (2), at 193 K
Kivekäs, R.; Sillanpää, R.; Teixidor, F.; Viñas, C.; Nuñez, R.; Abad, M.; Acta Crystallographica Section C 51 (1995) 1864–1868; doi:10.1107/S0108270195002629

data_2003854
_publ_section_title
;
 1-Diisopropylphosphino-2-methyl-1,2-dicarba-<i>closo</i>-dodecaborane(12),
 (1), and
 1,2-Bis(diisopropylphosphino)-1,2-dicarba-<i>closo</i>-dodecaborane(12),
 (2), at 193 K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1864
_journal_page_last               1868
_journal_paper_doi               10.1107/S0108270195002629
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H38 B10 P2'
_chemical_formula_weight         376.50
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.39(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.254(5)
_cell_length_b                   17.128(6)
_cell_length_c                   13.717(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      15.8
_cell_volume                     2333.5(18)
_computing_cell_refinement
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) from XTAL3.2'
_computing_structure_refinement  'XTAL3.2 (Hall, Flack & Stewart, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5555
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.18
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.594
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3897
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.114
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3897
_reflns_number_total             5555
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ab1246.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2334(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003854