Hexakis(1-methylimidazole-κ<i>N</i>^3^)iron(II) dichloride dihydrate
Aparici Plaza, Luis; Baranowska, Katarzyna; Becker, Barbara; Acta Crystallographica Section E 62 (2006) m2077–m2079; doi:10.1107/S160053680603042X

data_2210246
_publ_section_title
;
 Hexakis(1-methylimidazole-\k<i>N</i>^3^)iron(II) dichloride dihydrate
;
_journal_coeditor_code           HB2110
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2077
_journal_page_last               m2079
_journal_paper_doi               10.1107/S160053680603042X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe (C4 H6 N2)6] Cl2, 2H2 O'
_chemical_formula_moiety         'C24 H36 Fe N12 2+, 2Cl -, 2H2 O'
_chemical_formula_sum            'C24 H40 Cl2 Fe N12 O2'
_chemical_formula_weight         655.43
_chemical_name_systematic
;
Hexakis(1-methylimidazole-\kN^3^)iron(II) dichloride dihydrate
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.138(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0205(7)
_cell_length_b                   13.2884(12)
_cell_length_c                   14.9438(14)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1576.7(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
MERCURY (Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_device_type  '4-axis \k-geometry diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8843
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2005), analytical numeric absorption
correction using a multifaceted crystal model based on expressions derived by
Clark & Reid (1998)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.9465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                2614
_reflns_number_total             2736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2110.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210246
_cod_database_fobs_code          2210246