Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(III) trinitrate monohydrate
Odoko, Mamiko; Okabe, Nobuo; Acta Crystallographica Section E 60 (2004) m1822–m1824; doi:10.1107/S1600536804027345

data_2204623
_publ_section_title
;
 Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')iron(III) trinitrate
 monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1822
_journal_page_last               m1824
_journal_paper_doi               10.1107/S1600536804027345
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Fe (C12 H8 N2)3] (N O3)3, H2 O'
_chemical_formula_moiety         'C36 H24 Fe N6 3+, 3N O3 -, H2 O'
_chemical_formula_sum            'C36 H26 Fe N9 O10'
_chemical_formula_weight         800.50
_chemical_name_systematic
;
Tris(1,10-phenanthroline-\k^2^N,N')iron(III) trinitrate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.769(8)
_cell_length_b                   24.58(2)
_cell_length_c                   13.274(12)
_cell_measurement_reflns_used    12716
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     3424(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection
;
PROCESS-AUTO (Rigaku/MSC & Rigaku Corporation, 2004)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2004, 2004)'
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9855
_diffrn_measured_fraction_theta_max 0.9855
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16262
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    (Higashi, 1995).
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1546.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3869
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0811P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                2512
_reflns_number_total             3869
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6374.cif
_cod_data_source_block           I
_cod_original_cell_volume        3423(5)
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204623
_cod_database_fobs_code          2204623