Diiron Complex with Three Bridging Silyl Substituents
Simons, R. S.; Tessier, C. A.; Acta Crystallographica Section C 51 (1995) 1997–1998; doi:10.1107/S0108270195002873

data_2003986
_publ_section_title
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 Diiron Complex with Three Bridging Silyl Substituents
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1997
_journal_page_last               1998
_journal_paper_doi               10.1107/S0108270195002873
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'crystallized from hexane'
_chemical_formula_sum            'C11 H15 Cl Fe2 O6 Si3'
_chemical_formula_weight         474.6
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.5660(10)
_cell_length_b                   9.5660(10)
_cell_length_c                   12.042(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     954.3(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       -1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            437
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_number_parameters     44
_refine_ls_number_reflns         352
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/esd_max         0.514
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+99.0000F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0429
_reflns_number_observed          352
_reflns_number_total             437
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            bk1089.cif
_cod_data_source_block           bk1089a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+99.0000F^2^]' 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^(F)+99.0000F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003986