8-(Ph~2~PCH~2~CH~2~PPh~2~)-8,7-<i>nido</i>-RhSB~9~H~10~.2CH~2~Cl~2~
Adams, K. J.; McGrath, T. D.; Welch, A. J.; Acta Crystallographica Section C 51 (1995) 401–403; doi:10.1107/S0108270194009947

data_2003282
_publ_section_title
;
 8-(Ph~2~PCH~2~CH~2~PPh~2~)-8,7-<i>nido</i>-RhSB~9~H~10~.2CH~2~Cl~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              401
_journal_page_last               403
_journal_paper_doi               10.1107/S0108270194009947
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
'slow diffusion of n-hexane into dichloromethane solution at 243 K'
_chemical_formula_moiety         'C28 H38 B9 Cl4 P2 Rh1 S1'
_chemical_formula_sum            'C28 H38 B9 Cl4 P2 Rh S'
_chemical_formula_weight         810.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'IntTabIV(Rh);SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                98.726(56)
_cell_angle_beta                 107.306(40)
_cell_angle_gamma                111.682(39)
_cell_formula_units_Z            2
_cell_length_a                   11.161(2)
_cell_length_b                   11.338(6)
_cell_length_c                   17.206(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    210(1)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     1846(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2280
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6131
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3.5
_diffrn_standards_interval_time  480
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.91
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       'rhombic block'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         '0.83 (near Rh,S)'
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.618
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5364
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.000391F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0846
_reflns_number_observed          5364
_reflns_number_total             5771
_reflns_observed_criterion       F>=2.0\s(F)
_cod_data_source_file            mu1131.cif
_cod_data_source_block           mu1131_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.000391F^2^]' 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)+0.000391F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1845.8
_cod_original_formula_sum        'C28 H38 B9 Cl4 P2 Rh1 S1'
_cod_database_code               2003282