Di-μ-aqua-bis[diaquabis(thiocyanato-κ<i>N</i>)iron(II)] 4-(4-chlorophenyl)-1,2,4-triazole hexasolvate
Li, Xiuhua; Zuo, Ya; Acta Crystallographica Section E 64 (2008) m996–m997; doi:10.1107/S1600536808019326

data_2219163
_publ_section_title
;
 Di-\m-aqua-bis[diaquabis(thiocyanato-\k<i>N</i>)iron(II)]
 4-(4-chlorophenyl)-1,2,4-triazole hexasolvate
;
_journal_coeditor_code           SI2093
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m996
_journal_page_last               m997
_journal_paper_doi               10.1107/S1600536808019326
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe2 (N C S)4 (H2 O)6], 6C8 H6 Cl N3'
_chemical_formula_moiety         'C4 H12 Fe2 N4 O6 S4, 6(C8 H6 Cl N3)'
_chemical_formula_sum            'C52 H48 Cl6 Fe2 N22 O6 S4'
_chemical_formula_weight         1529.76
_chemical_name_systematic
;
Di-\m-aqua-bis[diaquabis(thiocyanato-\kN)iron(II)]
4-(4-chlorophenyl)-1,2,4-triazole hexasolvate
;
_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                105.613(10)
_cell_angle_beta                 97.750(10)
_cell_angle_gamma                97.932(7)
_cell_formula_units_Z            1
_cell_length_a                   7.944(3)
_cell_length_b                   11.085(5)
_cell_length_c                   19.912(10)
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.016
_cell_measurement_theta_min      2.482
_cell_volume                     1645.2(13)
_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) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8642
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.8652
_exptl_absorpt_correction_T_min  0.8105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                2903
_reflns_number_total             5705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2093.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        1645.1(12)
_cod_database_code               2219163
_cod_database_fobs_code          2219163