Tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate and tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) 2,5-dicarboxybenzene-1,4-dicarboxylate–benzene-1,2,4,5-tetracarboxylic acid–water (1/1/2)
Zhong, Kai-Long; Acta Crystallographica Section C 68 (2012) m259–m264; doi:10.1107/S0108270112034567

data_2018650
_publ_section_title
;
 Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')iron(II)
 bis(2,4,5-tricarboxybenzoate) monohydrate and
 tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')iron(II)
 2,5-dicarboxybenzene-1,4-dicarboxylate--benzene-1,2,4,5-tetracarboxylic
 acid--water (1/1/2)
;
_journal_coeditor_code           SF3175
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m259
_journal_page_last               m264
_journal_paper_doi               10.1107/S0108270112034567
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe (C12 H8 N2)3] (C10 H5 O8)2 , H2 O'
_chemical_formula_moiety         'C36 H24 Fe N6 2+, 2(C10 H5 O8 -), H2 O'
_chemical_formula_sum            'C56 H36 Fe N6 O17'
_chemical_formula_weight         1120.76
_chemical_name_systematic
;
Tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')iron(II)
bis(2,4,5-tricarboxybenzoate) 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.151(5)
_cell_length_b                   14.088(3)
_cell_length_c                   15.651(3)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.5398
_cell_measurement_theta_min      3.1767
_cell_volume                     4764(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.9233
_exptl_absorpt_correction_T_min  0.8355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4190
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0436P)^2^+3.7531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3613
_reflns_number_total             4190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018650
_cod_database_fobs_code          2018650