Bis[hydrotris(1-pyrazolyl)borato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']iron(III) tetrachloroferrate(III) acetonitrile solvate
Hong, Chao-Gang; Zhou, Ai-Ju; Tong, Ming-Liang; Acta Crystallographica Section E 61 (2005) m1774–m1776; doi:10.1107/S1600536805025456

data_2206771
_publ_section_title
;Bis[hydrotris(1-pyrazolyl)borato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']iron(III)
 tetrachloroferrate(III) acetonitrile solvate
;
_journal_coeditor_code           OB6561
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1774
_journal_page_last               m1776
_journal_paper_doi               10.1107/S1600536805025456
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C9 H10 B N6)2] [Fe Cl4], C2 H3 N'
_chemical_formula_moiety         'C18 H20 B2 Fe N12 +, Fe Cl4 -, C2 H3 N1'
_chemical_formula_sum            'C20 H23 B2 Cl4 Fe2 N13'
_chemical_formula_weight         720.63
_chemical_name_systematic
;
Bis[hydrotris(1-pyrazolyl)borato-\k^3^N,N',N'']iron(III)
tetrachloroferrate(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.011(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.779(4)
_cell_length_b                   20.122(8)
_cell_length_c                   15.667(6)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.1
_cell_volume                     3036(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'Rigaku Mercury CCD-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9914
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.7939
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0689P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                4174
_reflns_number_total             5080
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6561.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206771
_cod_database_fobs_code          2206771