Tris[bis(1-methyl-1<i>H</i>-imidazol-2-yl)methanone-κ^2^<i>N</i>^3^]iron(II) dichloride 5.5-hydrate, <i>cis</i>-bis[bis(1-methyl-1<i>H</i>-imidazol-2-yl)methanone-κ^2^<i>N</i>^3^]dichloroiron(II) (<i>ca</i> 153 K) and di-μ-chloro-bis{[bis(1-methyl-1<i>H</i>-imidazol-2-yl)methanone-κ^2^<i>N</i>^3^]chloroiron(II)} methanol disolvate (<i>ca</i> 300 K)
Batten, Michael P.; Canty, Allan J.; Cavell, Kingsley J.; Rüther, Thomas; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 60 (2004) m316–m319; doi:10.1107/S0108270104010881

data_2014274
_publ_section_title
;Tris[bis(1-methyl-1<i>H</i>-imidazol-2-yl)methanone-\k^2^<i>N</i>^3^]iron(II)
 dichloride 5.5-hydrate,
 <i>cis</i>-bis[bis(1-methyl-1<i>H</i>-imidazol-2-yl)methanone-\k^2^<i>N</i>^3^]dichloroiron(II)
 (<i>ca</i> 153 K) and
 di-\m-chloro-bis{[bis(1-methyl-1<i>H</i>-imidazol-2-yl)methanone-\k^2^<i>N</i>^3^]chloroiron(II)}
 methanol disolvate (<i>ca</i> 300 K)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m316
_journal_page_last               m319
_journal_paper_doi               10.1107/S0108270104010881
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Fe2 Cl4 (C9 H10 N4 O)2], 2C H4 O1'
_chemical_formula_moiety         'C18 H16 Cl4 Fe2 N8 O2, 2(C H4 O)'
_chemical_formula_sum            'C20 H24 Cl4 Fe2 N8 O4'
_chemical_formula_weight         693.97
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.175(5)
_cell_angle_beta                 108.871(4)
_cell_angle_gamma                113.923(4)
_cell_formula_units_Z            1
_cell_length_a                   8.358(3)
_cell_length_b                   9.215(3)
_cell_length_c                   10.650(4)
_cell_measurement_reflns_used    2043
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.48
_cell_volume                     692.8(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution
;
Xtal3.5 (Hall et al., 1995)
;
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .078
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6649
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  (SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.520
_refine_diff_density_min         -.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .958
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .091
_refine_ls_R_factor_gt           .067
_refine_ls_shift/su_max          .018
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
   w = 1/(\s^2^(F^^2) +  0.58F^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .155
_refine_ls_wR_factor_ref         .146
_reflns_number_gt                2200
_reflns_number_total             3012
_reflns_threshold_expression     'I > 2.00 \s(I)'
_cod_data_source_file            ta1447.cif
_cod_data_source_block           III
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               2014274
_cod_database_fobs_code          2014274