<i>trans</i>-Bis(<i>tert</i>-butylisocyanido-<i>C</i>)bis(triphenylphosphine-<i>P</i>)rhodium(I) <i>nido</i>-7,8-dicarbaundecarboranide
Ferguson, George; McEneaney, Patricia A.; Spalding, Trevor R.; Acta Crystallographica Section C 55 (1999) IUC9900103–; doi:10.1107/S0108270199098911

data_2008959
_publ_section_title
;<i>trans</i>-Bis(<i>tert</i>-butylisocyanido-<i>C</i>)bis(triphenylphosphine-<i>P</i>)rhodium(I)
 <i>nido</i>-7,8-dicarbaundecarboranide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900103
_journal_paper_doi               10.1107/S0108270199098911
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Rh (C5 H9 N1)2 (C18 H15 P1)2] (C2 H12 B9)'
_chemical_formula_moiety         'C46 H48 N2 P2 Rh, C2 H12 B9'
_chemical_formula_sum            'C48 H60 B9 N2 P2 Rh'
_chemical_formula_weight         927.12
_chemical_name_systematic
;
trans-Bis(triphenylphosphine)bis(tert-butylisocyanide)rhodium(I)
 nido-7,8-dicarbaundecaborane.
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.597(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.7306(14)
_cell_length_b                   11.9542(12)
_cell_length_c                   17.468(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      16.70
_cell_volume                     4931.7(10)
_computing_cell_refinement
'SET4 & CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5506
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        'no decay, variation 1.1'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSO in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.034
_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^)+(0.0448P)^2^+1.2748P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                4206
_reflns_number_total             5339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0156.cif
_cod_data_source_block           9548
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4931.8(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008959