Crystal structure of ({(1<i>R</i>,2<i>R</i>)-<i>N</i>,<i>N</i>'-bis[(quinolin-2-yl)methyl]cyclohexane-1,2-diamine}chloridoiron(III))-μ-oxido-[trichloridoferrate(III)] chloroform monosolvate
Swift, Hannah; Carrig, Molly W.; Oshin, Kayode D.; Vinokur, Anastasiya I.; Desper, John A.; Levy, Christopher J.; Acta Crystallographica Section E 73 (2017) 936–940; doi:10.1107/S2056989017007952

data_2242171
_publ_section_title
;
 Crystal structure of
 ({(1<i>R</i>,2<i>R</i>)-<i>N</i>,<i>N</i>'-bis[(quinolin-2-yl)methyl]cyclohexane-1,2-diamine}chloridoiron(III))-\m-oxido-[trichloridoferrate(III)]
 chloroform monosolvate
;
_journal_coeditor_code           HB7682
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              936
_journal_page_last               940
_journal_paper_doi               10.1107/S2056989017007952
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Fe2 Cl4 O (C26 H28 N4)], C H1 Cl3'
_chemical_formula_moiety         'C26 H28 Cl4 Fe2 N4 O, C H1 Cl3'
_chemical_formula_sum            'C27 H29 Cl7 Fe2 N4 O'
_chemical_formula_weight         785.39
_chemical_name_systematic
;({(1<i>R</i>,2<i>R</i>)-<i>N</i>^1^,<i>N</i>^2^-Bis[(quinolin-2-yl)methyl]cyclohexane-1,2-diamine}chloridoiron(III))-\m-oxido-[trichloridoferrate(III)]
chloroform monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3489(6)
_cell_length_b                   14.3664(8)
_cell_length_c                   21.4619(13)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.806
_cell_measurement_theta_min      2.735
_cell_volume                     3190.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      119.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79886
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.545
_diffrn_reflns_theta_min         2.369
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.524
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.000(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         10537
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0361P)^2^+0.5065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                8808
_reflns_number_total             10537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7682sup1.cif
_cod_data_source_block           I
_cod_database_code               2242171
_cod_database_fobs_code          2242171
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.815
_shelx_hkl_checksum              96312
_shelx_res_checksum              63134