Structure and reactivity of transition metal substituted dichloroantimony and dichlorobismuth complexes †
Gröer, Thomas; Scheer, Manfred; Journal of the Chemical Society, Dalton Transactions  (2000) 647–; doi:10.1039/a909394j

data_7009222
_publ_section_title
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 Structure and reactivity of transition metal substituted
 dichloroantimony and dichlorobismuth complexes&#x200A;&#x2020;
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              647
_journal_paper_doi               10.1039/a909394j
_journal_year                    2000
_chemical_formula_sum            'C30 H42 Bi Cl Fe2 O4'
_chemical_formula_weight         822.77
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 98.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.479(2)
_cell_length_b                   15.405(3)
_cell_length_c                   20.248(4)
_cell_measurement_reflns_used    1230
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.04
_cell_volume                     3229.8(11)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_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      200(1)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    6.435
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       route
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_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+11.9601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.1371
_reflns_number_observed          5080
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909394j.txt
_cod_data_source_block           bife2cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+11.9601P] 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^)+(0.0881P)^2^+11.9601P] 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        3229.9(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009222