Bis(2,2'-bipyridine-<i>N</i>,<i>N</i>')dicyanoiron(III) nitrate
Damgaard Poulsen, Rasmus; Hazell, Alan; Acta Crystallographica Section E 57 (2001) m186–m187; doi:10.1107/S1600536801005918

data_2200268
_publ_section_title
;
 Bis(2,2'-bipyridine-<i>N</i>,<i>N</i>')dicyanoiron(III) nitrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m186
_journal_page_last               m187
_journal_paper_doi               10.1107/S1600536801005918
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe (C10 H8 N2)2 (C N)2] (N O3)'
_chemical_formula_moiety         'C22 H16 Fe1 N6 1+, N1 O3 1-'
_chemical_formula_sum            'C22 H16 Fe N7 O3'
_chemical_formula_weight         482.28
_chemical_name_systematic
;
bis(2,2'-bipyridine-N,N')-dicyano-iron(III) nitrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.7902(6)
_cell_length_b                   11.7031(6)
_cell_length_c                   16.1857(9)
_cell_measurement_reflns_used    8263
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.1
_cell_volume                     2043.91(19)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and KRYSTAL'
_computing_structure_solution
'SIR97 (Altomare et al., 1997) and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full .98
_diffrn_measured_fraction_theta_max .98
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19837
_diffrn_reflns_reduction_process 19837
_diffrn_reflns_theta_full        29.8
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    .780
_exptl_absorpt_correction_T_max  .836
_exptl_absorpt_correction_T_min  .718
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988.0
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .34
_refine_diff_density_max         .80(8)
_refine_diff_density_min         -.64(8)
_refine_ls_abs_structure_details '1815 Friedel pairs (84%)'
_refine_ls_abs_structure_Rogers  1.02(3)
_refine_ls_extinction_coef       24(8)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .0011
_refine_ls_shift/su_mean         .00015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .038
_reflns_number_gt                4302
_reflns_number_total             5807
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt6032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 33 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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        2043.90(10)
_cod_original_formula_sum        'C22 H16 Fe1 N7 O3'
_cod_database_code               2200268
_cod_database_fobs_code          2200268