Crystal structures of <i>trans</i>-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1<i>H</i>-imidazole-κ<i>N</i>^3^]iron(II), <i>trans</i>-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1<i>H</i>-imidazole-κ<i>N</i>^3^]iron(II) and <i>trans</i>-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1<i>H</i>-imidazole-κ<i>N</i>^3^]iron(II) diethyl ether disolvate
Mafua, Roger; Jenny, Titus; Labat, Gael; Neels, Antonia; Stoeckli-Evans, Helen; Acta Crystallographica Section E 70 (2014) 72–76; doi:10.1107/S1600536814014056

data_2239788
_publ_section_title
;
 Crystal structures of
 <i>trans</i>-dichloridotetrakis[1-(2,6-diisopropylphenyl)-1<i>H</i>-imidazole-\k<i>N</i>^3^]iron(II),
 <i>trans</i>-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1<i>H</i>-imidazole-\k<i>N</i>^3^]iron(II)
 and
 <i>trans</i>-dibromidotetrakis[1-(2,6-diisopropylphenyl)-1<i>H</i>-imidazole-\k<i>N</i>^3^]iron(II)
 diethyl ether disolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              72
_journal_page_last               76
_journal_paper_doi               10.1107/S1600536814014056
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe Cl2 (C15 H20 N2)4]'
_chemical_formula_moiety         'C60 H80 Cl2 Fe N8'
_chemical_formula_sum            'C60 H80 Cl2 Fe N8'
_chemical_formula_weight         1040.07
_chemical_name_systematic
<i>trans</i>-Dichloridotetrakis[1-(2,6-diisopropylphenyl)-1<i>H</i>-imidazole-\k<i>N</i>^3^]iron(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                74.68(2)
_cell_angle_beta                 74.48(2)
_cell_angle_gamma                83.105(18)
_cell_formula_units_Z            1
_cell_length_a                   8.877(2)
_cell_length_b                   12.628(3)
_cell_length_c                   13.810(4)
_cell_measurement_reflns_used    7147
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      0.14
_cell_volume                     1436.6(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2006)'
_computing_molecular_graphics
'PLATON  (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
SHELXL-2013 (Sheldrick, 2008), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14618
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.577
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5214
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3012
_reflns_number_total             5214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm0006sup1.cif
_cod_data_source_block           I
_cod_database_code               2239788
_cod_database_fobs_code          2239788
_shelx_hkl_checksum              90236
_shelx_res_checksum              61071
_shelxl_version_number           2.013