Ferrocenium μ-Bromo-bis[dibromodimethylstannate(IV)]
Razak, Ibrahim Abdul; Fun, Hoong-Kun; Yamin, Bohari M.; Boshaala, Ahmed M. A.; Chinnakali, Kandasamy; Acta Crystallographica Section C 54 (1998) 912–914; doi:10.1107/S0108270198002352

data_2007410
_publ_section_title
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 Ferrocenium \m-Bromo-bis[dibromodimethylstannate(IV)]
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              912
_journal_page_last               914
_journal_paper_doi               10.1107/S0108270198002352
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Fe (C5 H5)2] [Sn2 Br5 (C1 H3)4]'
_chemical_formula_moiety         'C10 H10 Fe , C4 H12 Br5 Sn2'
_chemical_formula_sum            'C14 H22 Br5 Fe Sn2'
_chemical_formula_weight         883.10
_chemical_name_systematic
;
Ferrocenium \m-bromo-bis(dibromodimethylstannate(IV))
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.999(2)
_cell_length_b                   15.450(2)
_cell_length_c                   13.197(2)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      5.48
_cell_volume                     2446.5(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'SHELXL93, PLATON (Spek, 1990) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.068
_diffrn_reflns_av_sigmaI/netI    0.1936
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3637
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.772
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1994)'
_exptl_crystal_colour            blue--black
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.704
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.708
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.200
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0274P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.107
_refine_ls_wR_factor_obs         .081
_reflns_number_observed          816
_reflns_number_total             2881
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1212.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0274P)^2^] 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^)+(0.0274P)^2^]
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_database_code               2007410