8-[1,2-Bis(diphenylphosphino)ethane]-9,10-μ-hydrido-8-rhoda-7-thia-<i>nido</i>-undecaborane(10)‒Dichloromethane (2/1)
Rosair, G. M.; Welch, A. J.; Weller, A. S.; Acta Crystallographica Section C 52 (1996) 3020–3024; doi:10.1107/S0108270196010748

data_2005707
_publ_section_title
;8-[1,2-Bis(diphenylphosphino)ethane]-9,10-\m-hydrido-8-rhoda-7-thia-<i>nido</i>-undecaborane(10)--Dichloromethane
 (2/1)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3020
_journal_page_last               3024
_journal_paper_doi               10.1107/S0108270196010748
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Rh (B9 H10 S) (C26 H24 P2)]2 , C H Cl2'
_chemical_formula_sum            'C53 H70 B18 Cl2 P4 Rh2 S2'
_chemical_formula_weight         1366.38
_chemical_name_systematic
;
 ?
;
_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            4
_cell_length_a                   36.429(3)
_cell_length_b                   10.7030(10)
_cell_length_c                   16.5300(10)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.416
_cell_measurement_theta_min      4.577
_cell_volume                     6445.0(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7000
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        5.48
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type
'empirical via \y scans, (SHELXTL/PC; Sheldrick, 1994)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.766
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.11(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.104
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     631
_refine_ls_number_reflns         6060
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.214
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         '-1.441 (Flack parameter)'
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+11.1945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1406
_refine_ls_wR_factor_obs         0.1051
_reflns_number_observed          4694
_reflns_number_total             6087
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1398.cif
_cod_data_source_block           andy4new
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

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^)+(0.0395P)^2^+11.1945P] 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^)+(0.0395P)^2^+11.1945P] 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               2005707