Bis(ferrocenyl methyl ketone thiosemicarbazone-κ^2^<i>N</i>,<i>S</i>)zinc tetrahydrofuran hemisolvate
Li, Xun; Cui, Xue-Gui; Liu, Xin-Gang; Li, Xiao-Fang; Acta Crystallographica Section E 60 (2004) m307–m308; doi:10.1107/S1600536804000923

data_2203318
_publ_section_title
;
 Bis(ferrocenyl methyl ketone
 thiosemicarbazone-\k^2^<i>N</i>,<i>S</i>)zinc tetrahydrofuran
 hemisolvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m307
_journal_page_last               m308
_journal_paper_doi               10.1107/S1600536804000923
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn Fe2 (C5 H5)2 (C8 H9 N3 S)2], 0.5C4 H8 O'
_chemical_formula_moiety         'C28 H32 Fe2 N6 O0.50 S2 Zn'
_chemical_formula_sum            'C28 H32 Fe2 N6 O0.5 S2 Zn'
_chemical_formula_weight         701.79
_chemical_melting_point_gt       573
_chemical_name_systematic
;
Bis(ferrocenyl methyl ketone thiosemicarbazone-\k^2^N,S)zinc
tetrahydrofuran hemisolvate
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   28.912(17)
_cell_length_b                   28.912(17)
_cell_length_c                   19.784(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     14322(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1331
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19336
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  0.7138
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.084P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                1496
_reflns_number_total             2823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6282.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573' was changed to
'573' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>573' was changed to
'573' - it should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Trigonal' changed to
'trigonal' 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 
;
_cod_original_sg_symbol_Hall     R-3c
_cod_original_sg_symbol_H-M      R-3c
_cod_original_formula_sum        'C28 H32 Fe2 N6 O0.50 S2 Zn'
_cod_database_code               2203318
_cod_database_fobs_code          2203318