Trinuclear Rh2M Complexes (M = Ni, Pd) Bridged by Butyl Selenolato and Carborane Diselenolato Ligands
Cai, Shuyi; Jin, Guo-Xin; Organometallics 26 (2007) 5442–; doi:10.1021/om7004035

data_4073498
_publ_section_title
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 Trinuclear Rh2M Complexes (M = Ni, Pd) Bridged by Butyl Selenolato and
 Carborane Diselenolato Ligands
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5442
_journal_paper_doi               10.1021/om7004035
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C33 H70 B20 Cl2 Ni Rh2 Se6'
_chemical_formula_weight         1492.28
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.899(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.488(3)
_cell_length_b                   21.292(5)
_cell_length_c                   23.703(6)
_cell_measurement_reflns_used    754
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.497
_cell_measurement_theta_min      2.904
_cell_volume                     5693(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12943
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        6.25
_exptl_absorpt_coefficient_mu    4.856
_exptl_absorpt_correction_T_max  0.7933
_exptl_absorpt_correction_T_min  0.4434
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.791
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.791
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2839
_reflns_number_total             5575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7004035-file003.cif
_cod_data_source_block           f40325a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               4073498