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_2014275
_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          '[Fe (C9 H10 N4 O)3] Cl2, 5.5H2 O'
_chemical_formula_moiety         'C27 H30 Fe N12 O3 2+, 2Cl 1-, 5.5H2 O'
_chemical_formula_sum            'C27 H41 Cl2 Fe N12 O8.5'
_chemical_formula_weight         796.54
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.2300(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   21.3036(10)
_cell_length_b                   13.9936(7)
_cell_length_c                   24.4634(10)
_cell_measurement_reflns_used    6946
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.46
_cell_volume                     7069.1(6)
_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      153(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  .083
_diffrn_reflns_av_sigmaI/netI    .101
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            73261
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .644
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  (SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .13
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.384
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .095
_refine_ls_R_factor_gt           .062
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
   w = 1/(\s^2^(F^^2) + .60F^2^)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .138
_refine_ls_wR_factor_ref         .13
_reflns_number_gt                6365
_reflns_number_total             9402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1447.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02
;
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C27 H41 Cl2 Fe1 N12 O8.5'
_cod_database_code               2014275
_cod_database_fobs_code          2014275