Bis(ferrocenecarbaldehyde thiosemicarbazonato-κ^2^<i>N</i>^1^,<i>S</i>)zinc
Vikneswaran, M. R.; Teoh, Siang Guan; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Acta Crystallographica Section E 65 (2009) m373–m374; doi:10.1107/S1600536809007363

data_2221518
_publ_section_title
;
 Bis(ferrocenecarbaldehyde
 thiosemicarbazonato-\k^2^<i>N</i>^1^,<i>S</i>)zinc
;
_journal_coeditor_code           TK2381
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m373
_journal_page_last               m374
_journal_paper_doi               10.1107/S1600536809007363
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe2 Zn (C5 H5)2 (C7 H7 N3 S)2]'
_chemical_formula_moiety         'C24 H24 Fe2 N6 S2 Zn'
_chemical_formula_sum            'C24 H24 Fe2 N6 S2 Zn'
_chemical_formula_weight         637.68
_chemical_name_systematic
;
Bis(ferrocenecarbaldehyde thiosemicarbazonato-\k^2^<i>N</i>,<i>S</i>)zinc(II)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 105.2520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8483(2)
_cell_length_b                   14.7547(2)
_cell_length_c                   16.1686(2)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.0
_cell_measurement_theta_min      2.4
_cell_volume                     2496.85(7)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\p and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61395
_diffrn_reflns_theta_full        35.4
_diffrn_reflns_theta_max         35.4
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         11266
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.3689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.010
_reflns_number_gt                7721
_reflns_number_total             11266
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2381.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2496.85(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221518
_cod_database_fobs_code          2221518