Syntheses of Functionalized Ferratricarbadecaboranyl Complexes
Bhaskar M. Ramachandran; Patrick J. Carroll; Larry G. Sneddon; Inorganic Chemistry 43 (2004) 3467–3474; doi:10.1021/ic049827a

data_4311072
_publ_section_title
;
 Syntheses of Functionalized Ferratricarbadecaboranyl Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3467
_journal_page_last               3474
_journal_paper_doi               10.1021/ic049827a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C22 H25 B7 Fe'
_chemical_formula_weight         420.94
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_cell_angle_alpha                105.688(8)
_cell_angle_beta                 109.808(13)
_cell_angle_gamma                100.349(15)
_cell_formula_units_Z            2
_cell_length_a                   11.304(2)
_cell_length_b                   13.901(3)
_cell_length_c                   7.5662(14)
_cell_measurement_temperature    200(2)
_cell_volume                     1027.5(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'image plate area detector'
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       'phi oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8252
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0201(22)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_obs          0.0607
_refine_ls_shift/esd_max         0.024
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+2.0796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1616
_refine_ls_wR_factor_obs         0.1547
_reflns_number_observed          5292
_reflns_number_total             5746
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049827asi20040211_090529.cif
_cod_data_source_block           cmpd9(up3185)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+2.0796P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+2.0796P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1027.5(3)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               4311072