4,5-Bis(ferrocenylmethylthio)-1,3-dithiol-2-one
Chohan, Zahid, H.; Howie, R. Alan; Wardell, James L.; Low, John Nicolson; Acta Crystallographica Section C 56 (2000) e46–e46; doi:10.1107/S0108270100000408

data_2010670
_publ_section_title
;
 4,5-Bis(ferrocenylmethylthio)-1,3-dithiol-2-one
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e46
_journal_page_last               e46
_journal_paper_doi               10.1107/S0108270100000408
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C15 H12 O1 S4)]'
_chemical_formula_moiety         'C25 H22 Fe2 O S4'
_chemical_formula_sum            'C25 H22 Fe2 O S4'
_chemical_formula_weight         578.37
_chemical_name_systematic
;
4,5-bis(ferrocenylmethylthio)-1,3-dithiole-2-one
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.953(2)
_cell_length_b                   18.433(4)
_cell_length_c                   11.954(2)
_cell_measurement_reflns_used    4915
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.02
_cell_volume                     2389.8(10)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_publication_material
'SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0738
_diffrn_reflns_av_sigmaI/netI    .1149
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34055
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  .901
_exptl_absorpt_correction_T_min  .571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .10
_refine_diff_density_max         .654
_refine_diff_density_min         -.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .947
_refine_ls_R_factor_all          .155
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0660P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .148
_reflns_number_gt                2658
_reflns_number_total             5785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0159.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0660P)^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^)+(0.0660P)^2^]
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        2389.8(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010670
_cod_database_fobs_code          2010670