Tris(2,2'-bipyridyl-<i>N,N</i>')iron(II) bis[tetrachloroferrate(III)]
L. Mihiri D. Ariyananda; Richard E. Norman; Acta Crystallographica Section E 58 (2002) m775–m776; doi:10.1107/S1600536802021773

data_2201241
_publ_section_title
;
 Tris(2,2'-bipyridyl-<i>N,N</i>')iron(II) bis[tetrachloroferrate(III)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m775
_journal_page_last               m776
_journal_paper_doi               10.1107/S1600536802021773
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe (C10 H8 N2)3] [Fe Cl4]2'
_chemical_formula_moiety         'C30 H24 Fe N6, 2Cl4 Fe'
_chemical_formula_structural     '[Fe (C10 H8 N2)3] [Fe Cl4]2'
_chemical_formula_sum            'C30 H24 Cl8 Fe3 N6'
_chemical_formula_weight         919.72
_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'
_cell_angle_alpha                90
_cell_angle_beta                 100.381(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6108(4)
_cell_length_b                   10.7729(2)
_cell_length_c                   18.5661(6)
_cell_measurement_reflns_used    13360
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     3661.43(16)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection       'COLLECT (Nonius 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement
'TEXSAN for Windows (Molecular Structure Corporation, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device
'Nonius KappaCCD (with Oxford Cryosystems Cryostream cooler)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05380
_diffrn_reflns_av_sigmaI/netI    0.106
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50254
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.55
_refine_ls_goodness_of_fit_all   0.916
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0856
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                6113
_reflns_number_total             10556
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ac6021.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3661.43(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201241
_cod_database_fobs_code          2201241