Tetraaquabis(4,4'-bipyridine)iron(II) pyridine-2,6-dicarboxylate tetrahydrate
Gao, Yu-Xiang; Wang, Li-Bin; Niu, Yan-Ling; Acta Crystallographica Section E 63 (2007) m1845–m1846; doi:10.1107/S1600536807027973

data_2214063
_publ_section_title
;
 Tetraaquabis(4,4'-bipyridine)iron(II) pyridine-2,6-dicarboxylate
 tetrahydrate
;
_journal_coeditor_code           BI2196
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1845
_journal_page_last               m1846
_journal_paper_doi               10.1107/S1600536807027973
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Fe (C10 H8 N2)2 (H2 O)4] (C7 H3 N O4) , 4H2 O'
_chemical_formula_moiety         'C20 H24 Fe N4 O4 2+ , C7 H3 N O4 2- , 4H2 O'
_chemical_formula_sum            'C27 H35 Fe N5 O12'
_chemical_formula_weight         677.45
_chemical_name_systematic
;
Tetraaquabis(4,4'-bipyridine)iron(II) pyridine-2,6-dicarboxylate tetrahydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2010(10)
_cell_length_b                   6.9000(10)
_cell_length_c                   25.0100(10)
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.04
_cell_measurement_theta_min      2.00
_cell_volume                     3098.8(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5104
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.383
_refine_ls_abs_structure_details 'Flack (1983), with 530 Friedel pairs'
_refine_ls_abs_structure_Flack   0.36(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         3180
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0702P)^2^+1.0906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                2946
_reflns_number_total             3180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2196.cif
_cod_data_source_block           I
_cod_original_cell_volume        3098.9(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2214063
_cod_database_fobs_code          2214063