Di-μ-chlorido-bis{bis[3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)methane]iron(II)} bis[tetrachloridoferrate(III)]
Xia, HongYing; Liu, YueLong; Acta Crystallographica Section E 64 (2008) m1504–; doi:10.1107/S1600536808035253

data_2220097
_publ_section_title
;Di-\m-chlorido-bis{bis[3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)methane]iron(II)}
 bis[tetrachloridoferrate(III)]
;
_journal_coeditor_code           BR2084
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1504
_journal_paper_doi               10.1107/S1600536808035253
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe2 Cl2 (C11 H16 N4)4] [Fe Cl4]2'
_chemical_formula_moiety         'C44 H64 Cl2 Fe2 N16 2+, 2(Cl4 Fe -)'
_chemical_formula_sum            'C44 H64 Cl10 Fe4 N16'
_chemical_formula_weight         1395.01
_chemical_name_systematic
;
Di-\m-chlorido-bis{bis[3,5-dimethylpyrazol-1-yl-\kN^2^)methane]iron(II)}
bis[tetrachloridoiron(II)]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.58(3)
_cell_angle_beta                 71.23(3)
_cell_angle_gamma                68.20(3)
_cell_formula_units_Z            3
_cell_length_a                   14.100(3)
_cell_length_b                   18.244(4)
_cell_length_c                   19.969(4)
_cell_measurement_reflns_used    12389
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0494
_cell_volume                     4511(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44634
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.8465
_exptl_absorpt_correction_T_min  0.7820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.951
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         16405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0928
_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^)+(0.0667P)^2^+17.766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                10865
_reflns_number_total             16405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2084.cif
_cod_data_source_block           I
_cod_original_cell_volume        4511.(2)
_cod_database_code               2220097
_cod_database_fobs_code          2220097