Poly[bis(4,4'-bipyridine)(μ~3~-4,4'-dicarboxybiphenyl-3,3'-dicarboxylato)iron(II)]
Meng, Qun-Hui; Lai, Hui-Ling; Lu, Han; Luo, Yi-Fan; Zeng, Rong-Hua; Acta Crystallographica Section E 65 (2009) m1537–m1538; doi:10.1107/S1600536809046273

data_2224419
_publ_section_title
Poly[bis(4,4'-bipyridine)(\m~3~-4,4'-dicarboxybiphenyl-3,3'-dicarboxylato)iron(II)]
_journal_coeditor_code           RZ2381
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1537
_journal_page_last               m1538
_journal_paper_doi               10.1107/S1600536809046273
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C16 H8 O8) (C10 H8 N2)2]'
_chemical_formula_moiety         'C36 H24 Fe N4 O8'
_chemical_formula_sum            'C36 H24 Fe N4 O8'
_chemical_formula_weight         696.44
_chemical_name_systematic
;
Poly[bis(4,4'-bipyridine)(\m~3~-4,4'-dicarboxybiphenyl-3,3'-
dicarboxylato)iron(II)]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.8550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9569(13)
_cell_length_b                   24.114(3)
_cell_length_c                   10.7232(12)
_cell_measurement_reflns_used    4905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.42
_cell_volume                     2974.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15189
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.8796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+1.5067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                4293
_reflns_number_total             5363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2381.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224419
_cod_database_fobs_code          2224419