The First μ~4~-Se Spiro-Type Fe~4~Se~3~ Cluster: [(μ-4-CH~3~-C~6~H~4~Se)Fe~2~(CO)~6~]~2~(μ~4~-Se)
Song, L.-C.; Hu, Q.-M.; Yan, C.-G.; Wang, R.-J.; Mak, T. C. W.; Acta Crystallographica Section C 52 (1996) 1357–1359; doi:10.1107/S0108270196000613

data_2005039
_publ_section_title
;
 The First \m~4~-Se Spiro-Type Fe~4~Se~3~ Cluster:
 [(\m-4-CH~3~-C~6~H~4~Se)Fe~2~(CO)~6~]~2~(\m~4~-Se)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1357
_journal_page_last               1359
_journal_paper_doi               10.1107/S0108270196000613
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe4 Se (C7 H7 Se)2 (C O)12]'
_chemical_formula_sum            'C26 H14 Fe4 O12 Se3'
_chemical_formula_weight         978.64
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.059(2)
_cell_length_b                   32.367(6)
_cell_length_c                   18.933(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     6720(2)
_computing_cell_refinement
;
Seimens software performed on a PC computer
;
_computing_data_collection
;
Seimens software performed on a PC computer
;
_computing_data_reduction
;
Seimens software performed on a PC computer
;
_computing_molecular_graphics    'XP SHELXTL/PC'
_computing_publication_material  'XPUBL SHELXTL/PC'
_computing_structure_refinement  'XLS SHELXTL/PC'
_computing_structure_solution    'XS SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P4/PC four-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8904
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.00
_exptl_absorpt_correction_T_max  0.373
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     811
_refine_ls_number_reflns         3509
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.32
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F|)+0.0003|F|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          3509
_reflns_number_total             8195
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            na1209.cif
_cod_data_source_block           na1209a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(|F|)+0.0003|F|^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|)+0.0003|F|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005039