<i>catena</i>-Poly[iron(II)-bis{μ-5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}]
Tong, Yan; Wang, Hui-Jie; Acta Crystallographica Section E 67 (2011) m1462–m1463; doi:10.1107/S1600536811036026

data_2232057
_publ_section_title
;
 <i>catena</i>-Poly[iron(II)-bis{\m-5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}]
;
_journal_coeditor_code           SU2292
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1462
_journal_page_last               m1463
_journal_paper_doi               10.1107/S1600536811036026
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C8 H6 N5 O4)2]'
_chemical_formula_moiety         'C16 H12 Fe N10 O8'
_chemical_formula_sum            'C16 H12 Fe N10 O8'
_chemical_formula_weight         528.21
_chemical_name_common
;
Poly{bis-2-[(1<i>H</i>-1,2,4-triazol-1-yl)
methyl]-1<i>H</i>-imidazole-4,5-dicarboxylato iron(II)}
;
_chemical_name_systematic
;
<i>catena</i>-Poly[iron(II)-bis{\m-5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-
yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}]
;
_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                 99.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1790(14)
_cell_length_b                   13.490(3)
_cell_length_c                   10.129(2)
_cell_measurement_reflns_used    3321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1076
_cell_measurement_theta_min      2.0363
_cell_volume                     968.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10179
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.7836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0398P)^2^+0.4416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1847
_reflns_number_total             1900
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2292.cif
_cod_data_source_block           I
_cod_original_cell_volume        968.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232057
_cod_database_fobs_code          2232057