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_4076867
_publ_section_title
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 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            'C24 H37 B8 Fe2 I'
_chemical_formula_weight         650.62
_chemical_name_systematic
;
 eta(6)-C6H6Fe(2,3-Et2C2B4H3)-5-(eta(6)-C6H5)Fe(Et2C2B4H3-5-I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2001-12-13T20:01:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.606(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6421(5)
_cell_length_b                   15.8009(11)
_cell_length_c                   22.5027(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.426
_cell_measurement_theta_min      2.223
_cell_volume                     2716.2(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      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  0.0502
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37080
_diffrn_reflns_theta_full        32.53
_diffrn_reflns_theta_max         32.53
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  0.801928
_exptl_absorpt_correction_T_min  0.629249
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXTL SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                7130
_reflns_number_total             9822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020158n_s1.cif
_cod_data_source_block           c24h37b8fe2i
_cod_depositor_comments
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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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4076867