Bis(ethanol-κ<i>O</i>)bis(pyridine-3-carbaldehyde-κ<i>N</i> thiosemicarbazone)bis(thiocyanato-κ<i>N</i>)iron(II)–pyridine-3-carbaldehyde thiosemicarbazone (1/2)
Wang, Shao-Mei; Acta Crystallographica Section E 65 (2009) m847–; doi:10.1107/S1600536809024076

data_2222755
_publ_section_title
;Bis(ethanol-\k<i>O</i>)bis(pyridine-3-carbaldehyde-\k<i>N</i>
 thiosemicarbazone)bis(thiocyanato-\k<i>N</i>)iron(II)--pyridine-3-carbaldehyde
 thiosemicarbazone (1/2)
;
_journal_coeditor_code           IM2122
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m847
_journal_paper_doi               10.1107/S1600536809024076
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Fe (N C S)2 (C7 H8 N4 S)2 (C2 H6 O)2], 2C7 H8 N4 S'
_chemical_formula_moiety         'C20 H28 Fe N10 O2 S4, 2(C7 H8 N4 S)'
_chemical_formula_sum            'C34 H44 Fe N18 O2 S6'
_chemical_formula_weight         985.08
_chemical_name_systematic
;
Bis(ethanol-\k<i>O</i>)bis(pyridine-3-carbaldehyde-\k<i>N</i>
thiosemicarbazone-\k<i>N</i>)bis(thiocyanato)iron(II)--
pyridine-3-carbaldehyde thiosemicarbazone (1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.341(8)
_cell_angle_beta                 88.191(8)
_cell_angle_gamma                69.604(8)
_cell_formula_units_Z            1
_cell_length_a                   8.916(4)
_cell_length_b                   9.556(5)
_cell_length_c                   14.538(7)
_cell_measurement_reflns_used    3773
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.28
_cell_volume                     1159.6(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8300
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_correction_T_min  0.8194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0421
_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^)+(0.082P)^2^+0.3403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                2953
_reflns_number_total             4037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2122.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1160.0(10)
_cod_database_code               2222755
_cod_database_fobs_code          2222755