3-Chloro-3,3-bis(triphenylphosphine-<i>P</i>)-1,2-dicarba-3-rhoda-<i>closo</i>-dodecaborane‒ Dichloromethane (1/1.1)
Ferguson, G.; McEneaney, P. A.; Spalding, T. R.; Acta Crystallographica Section C 52 (1996) 2710–2713; doi:10.1107/S010827019600950X

data_2005566
_publ_section_title
;3-Chloro-3,3-bis(triphenylphosphine-<i>P</i>)-1,2-dicarba-3-rhoda-<i>closo</i>-dodecaborane--
 Dichloromethane (1/1.1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2710
_journal_page_last               2713
_journal_paper_doi               10.1107/S010827019600950X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Rh Cl (C2 H11 B9) (C18 H15 P)2] , 1.1C H2 Cl2'
_chemical_formula_moiety         '(C38 H41 B9 Cl P2 Rh),1.1(C H2 Cl2)'
_chemical_formula_sum            'C39.1 H43.2 B9 Cl3.2 P2 Rh'
_chemical_formula_weight         888.8
_chemical_name_systematic
;
3-Chloro-3,3-bis(triphenylphosphine)-1,2-dicarba-3-rhoda-closo-dodecaborane
1.1(dichloromethane) solvate
;
_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                78.54(3)
_cell_angle_beta                 80.39(2)
_cell_angle_gamma                81.39(2)
_cell_formula_units_Z            2
_cell_length_a                   11.568(2)
_cell_length_b                   13.156(3)
_cell_length_c                   15.387(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      7.2
_cell_volume                     2246.3(10)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, ORTEP (Johnson, 1976), PLATON  and PLUTON (Spek 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'NRCVAX94 (Patterson heavy-atom method)'
_diffrn_ambient_temperature      294.0(10)
_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           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.2600
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7854
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type
'\y scans at 4\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904.4
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.767
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.852
_refine_ls_goodness_of_fit_obs   1.193
_refine_ls_hydrogen_treatment
'H atoms riding (C-H 0.93 to 1.10, B-H 1.10\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_restrained_S_obs      1.193
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_obs          0.0610
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1364
_refine_ls_wR_factor_obs         0.1219
_reflns_number_observed          3445
_reflns_number_total             7854
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1408.cif
_cod_data_source_block           9643sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (39
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0480P)^2^] 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^)+(0.0480P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005566