Approaches to trinuclear half-sandwich carbene complexes containing 1,2-dicarba-closo-dodecaboranes
Xiao, Xu-Qiong; Lin, Yue-Jian; Jin, Guo-Xin; Dalton Transactions  (2008) 2615–2619; doi:10.1039/b802458h

data_7004082
_publ_section_title
;
 Approaches to trinuclear half-sandwich carbene complexes containing
 1,2-dicarba-closo-dodecaboranes
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2615
_journal_page_last               2619
_journal_paper_doi               10.1039/b802458h
_journal_year                    2008
_chemical_formula_sum            'C54 H102 B30 N7 Rh3 Se6'
_chemical_formula_weight         1956.22
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.55(3)
_cell_angle_beta                 98.75(3)
_cell_angle_gamma                112.94(3)
_cell_formula_units_Z            2
_cell_length_a                   17.031(3)
_cell_length_b                   17.260(4)
_cell_length_c                   19.256(4)
_cell_measurement_reflns_used    891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.246
_cell_measurement_theta_min      2.422
_cell_volume                     4599(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23503
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        5.57
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7987
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         19777
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                9951
_reflns_number_total             19777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802458h.txt
_cod_data_source_block           f71022a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        4598.2(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004082