Tetraethylammonium dichlorido[<i>N</i>,<i>N</i>'-(4,5-dichloro-<i>o</i>-phenylene)bis(4-<i>tert</i>-butylpyridine-2-carboxamide)-κ^4^<i>N</i>]ferrate(III) acetonitrile solvate
Xiao-Bin Xu; Li Yang; Yan-Yang Qu; Li-Xin Li; Xiang-Ge Zhou; Acta Crystallographica Section E 63 (2007) m1790–m1790; doi:10.1107/S1600536807021915

data_2214146
_publ_section_title
;Tetraethylammonium
 dichlorido[<i>N</i>,<i>N</i>'-(4,5-dichloro-<i>o</i>-phenylene)bis(4-<i>tert</i>-butylpyridine-2-carboxamide)-\k^4^<i>N</i>]ferrate(III)
 acetonitrile solvate
;
_journal_coeditor_code           DN2152
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1790
_journal_page_last               m1790
_journal_paper_doi               10.1107/S1600536807021915
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C8 H20 N) [Fe (C26 H26 Cl2 N4 O2) Cl2], C H Cl3'
_chemical_formula_moiety         'C8 H20 N +, C26 H26 Cl4 Fe N4 O2 -, C H Cl3'
_chemical_formula_sum            'C35 H47 Cl7 Fe N5 O2'
_chemical_formula_weight         873.78
_chemical_name_systematic
;
Tetraethylammonium dichlorido[N,N'-(4,5-dichloro-o-phenylene)bis(4-tert-
butylpyridine-2-carboxamide)-\k^4^N]iron(III) acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.380(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1740(17)
_cell_length_b                   26.598(4)
_cell_length_c                   15.000(2)
_cell_measurement_reflns_used    8783
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4230.7(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28612
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9757
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+1.0929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                4586
_reflns_number_total             9757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2152.cif
_cod_data_source_block           I
_cod_original_cell_volume        4230.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214146
_cod_database_fobs_code          2214146