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_4076864
_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            'C21 H24 B4 Cr Fe O3'
_chemical_formula_weight         475.5
_chemical_name_systematic
;
 eta(6)-C6H6Fe(2,3-Et2C2B4H3)-5-PhCr(CO)3      
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2001-12-13T18:53:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.091(5)
_cell_length_b                   23.371(6)
_cell_length_c                   8.772(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     4324(2)
_computing_cell_refinement       SIR92
_computing_data_collection       'Rigaku AFC6S'
_computing_data_reduction        SIR92
_computing_molecular_graphics    texSan
_computing_publication_material  texSan
_computing_structure_refinement  DIRDIF92
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       'omega - 2theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3432
_diffrn_reflns_theta_full        32.51
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         2.19
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.93
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXTL SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.51
_refine_diff_density_rms         0.34
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(8)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.91
_refine_ls_hydrogen_treatment    all
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.046
_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^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                2184
_reflns_number_total             10713
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            om020158n_s1.cif
_cod_data_source_block           c21h24b4o3fecr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        4323.0(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C21 H24 B4 O3 Fe Cr'
_cod_database_code               4076864