Organotransition-Metal Metallacarboranes. 59.1Synthesis and Linkage of Boron-Functionalized Ferracarborane Clusters
Russell, J. Monte; Sabat, Michal; Grimes, Russell N.; Organometallics 21 (2002) 4113–; doi:10.1021/om020158n

data_4076866
_publ_section_title
;
 Organotransition-Metal Metallacarboranes. 59.1Synthesis and Linkage of
 Boron-Functionalized Ferracarborane Clusters
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4113
_journal_paper_doi               10.1021/om020158n
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C43 H53 B8 Cl2 Fe2'
_chemical_formula_weight         838.97
_chemical_name_systematic
;
 4,4''-[eta(6)-C6H6Fe(2,3-Et2C2B4H3)-5-]2 C18H12 . 0.5 CH2Cl2
;
_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_date             2001-12-13T20:00:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.776(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.275(2)
_cell_length_b                   14.1869(14)
_cell_length_c                   14.4804(14)
_cell_measurement_reflns_used    5879
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.338
_cell_measurement_theta_min      2.463
_cell_volume                     4184.6(7)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28652
_diffrn_reflns_theta_full        32.6
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.85
_exptl_absorpt_correction_T_max  0.801927
_exptl_absorpt_correction_T_min  0.676441
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         7608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2482
_reflns_number_gt                4184
_reflns_number_total             7608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020158n_s1.cif
_cod_data_source_block           c43h53b8cl2fe2
_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 

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 
;
_cod_original_cell_volume        4184.5(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4076866