<i>catena</i>-Poly[bis[(1,10-phenanthroline)iron(II)]-bis(μ-5-carboxybenzene-1,3-dicarboxylato)]
Cheng, Lin; Zhang, Ya-Wen; Sun, Yan-Yan; Wang, Jian-Quan; Acta Crystallographica Section E 65 (2009) m14–; doi:10.1107/S160053680804018X

data_2220424
_publ_section_title
<i>catena</i>-Poly[bis[(1,10-phenanthroline)iron(II)]-bis(\m-5-carboxybenzene-1,3-dicarboxylato)]
_journal_coeditor_code           BT2819
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m14
_journal_paper_doi               10.1107/S160053680804018X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C9 H4 O6) (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C21 H14 Fe N2 O7'
_chemical_formula_sum            'C21 H14 Fe N2 O7'
_chemical_formula_weight         462.19
_chemical_name_systematic
;<i>catena</i>-Poly[bis[(1,10-phenanthroline)iron(II)]-bis(\m-5-carboxybenzene-
1,3-dicarboxylato)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.221(3)
_cell_angle_beta                 111.320(2)
_cell_angle_gamma                111.736(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5925(15)
_cell_length_b                   10.8971(16)
_cell_length_c                   11.1998(17)
_cell_measurement_reflns_used    785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.45
_cell_volume                     972.3(3)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7689
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0467P)^2^+0.209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3228
_reflns_number_total             3798
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2819.cif
_cod_data_source_block           I
_cod_database_code               2220424
_cod_database_fobs_code          2220424