Transition-Metal-Substituted Dichlorobismuthanes as Starting Materials for Novel Bismuth−Transition-Metal Clusters†
Gröer, Thomas; Scheer, Manfred; Organometallics 19 (2000) 3683–; doi:10.1021/om000372g

data_4077456
_publ_section_title
;
 Transition-Metal-Substituted Dichlorobismuthanes as Starting Materials
 for Novel Bismuth&#x2212;Transition-Metal Clusters&#x2020;
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3683
_journal_paper_doi               10.1021/om000372g
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C15 H5 Bi Co2 Fe O10'
_chemical_formula_weight         727.88
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                81.20(3)
_cell_angle_beta                 84.06(3)
_cell_angle_gamma                71.59(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2160(14)
_cell_length_b                   9.698(2)
_cell_length_c                   15.022(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     984.0(4)
_computing_cell_refinement       'Stoe STADI4'
_computing_data_collection       'Stoe STADI4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'SIEMENS XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Stoe STADI4'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
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_diffrn_reflns_theta_min         2.23
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.344
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_exptl_absorpt_correction_T_min  0.0544
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
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_refine_diff_density_min         -2.138
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_obs          0.0302
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0354P)^2^+2.7969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0744
_refine_ls_wR_factor_obs         0.0685
_reflns_number_observed          4552
_reflns_number_total             4987
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            2.cif
_cod_data_source_block           tom
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0354P)^2^+2.7969P] 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^)+( 0.0354P)^2^+2.7969P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        984.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077456