Hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)iron(II) sulfate–1<i>H</i>-imidazole (1/2)
Nistor, Alexandra; Shova, Sergiu; Cazacu, Maria; Lazar, Alina; Acta Crystallographica Section E 67 (2011) m1600–m1601; doi:10.1107/S1600536811043169

data_2232248
_publ_section_title
;
 Hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)iron(II)
 sulfate--1<i>H</i>-imidazole (1/2)
;
_journal_coeditor_code           GK2405
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1600
_journal_page_last               m1601
_journal_paper_doi               10.1107/S1600536811043169
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C3 H4 N2)6 ] S O4, 2C3 H4 N2'
_chemical_formula_moiety         'C18 H24 Fe N12 2+, O4 S 2-, 2(C3 H4 N2)'
_chemical_formula_sum            'C24 H32 Fe N16 O4 S'
_chemical_formula_weight         696.57
_chemical_name_systematic
;
Hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)iron(II) sulfate--
1<i>H</i>-imidazole (1/2)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                69.813(5)
_cell_angle_beta                 69.949(5)
_cell_angle_gamma                73.214(4)
_cell_formula_units_Z            4
_cell_length_a                   15.4091(8)
_cell_length_b                   15.4436(7)
_cell_length_c                   15.9883(11)
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      2.86
_cell_volume                     3291.3(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       '\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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.1564
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15987
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         10955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                5185
_reflns_number_total             10955
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2405.cif
_cod_data_source_block           I
_cod_database_code               2232248
_cod_database_fobs_code          2232248