#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/18/2211810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211810
loop_
_publ_author_name
'Hao, Lu-Jiang'
'Liu, Tian-Tian'
_publ_section_title
;
 Poly[bis(μ₃-pyridine-2-carboxylato)iron(II)]
;
_journal_coeditor_code           FI2015
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m263
_journal_page_last               m264
_journal_paper_doi               10.1107/S1600536806053888
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C6 H4 N1 O2)2]'
_chemical_formula_moiety         'C12 H8 Fe N2 O4'
_chemical_formula_sum            'C12 H8 Fe N2 O4'
_chemical_formula_weight         300.05
_chemical_name_systematic
;
Poly[bis(μ₃-pyridine-2-carboxylato)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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.221(4)
_cell_length_b                   10.912(4)
_cell_length_c                   10.221(4)
_cell_measurement_reflns_used    1899
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.83
_cell_volume                     1084.2(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5317
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.738
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0853P)²+1.7322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.118
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                1754
_reflns_number_total             1899
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fi2015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211810
_cod_database_fobs_code          2211810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Fe Fe -0.01009(4) 0.63420(4) 0.40215(4) 0.0233(2) Uani d . 1
C C1 0.2578(3) 0.4840(3) 0.5410(3) 0.0218(6) Uani d . 1
C C2 0.3221(3) 0.3841(3) 0.6434(3) 0.0212(6) Uani d . 1
C C3 0.4609(3) 0.3555(3) 0.6776(3) 0.0282(7) Uani d . 1
H H3A 0.5163 0.3996 0.6373 0.034 Uiso calc R 1
C C4 0.5174(3) 0.2661(3) 0.7669(3) 0.0248(6) Uani d . 1
H H4A 0.6100 0.2457 0.7884 0.030 Uiso calc R 1
C C5 0.4334(3) 0.2076(3) 0.8237(3) 0.0332(7) Uani d . 1
H H5A 0.4689 0.1452 0.8866 0.040 Uiso calc R 1
C C6 0.2958(3) 0.2367(3) 0.7921(3) 0.0298(7) Uani d . 1
H H6A 0.2415 0.1946 0.8353 0.036 Uiso calc R 1
C C7 0.0286(3) 0.6613(3) 0.1144(3) 0.0246(6) Uani d . 1
C C8 0.1330(3) 0.6281(3) 0.0420(3) 0.0230(6) Uani d . 1
C C9 0.2373(3) 0.6760(3) -0.1197(3) 0.0313(7) Uani d . 1
H H9A 0.2451 0.7247 -0.1916 0.038 Uiso calc R 1
C C10 0.3269(4) 0.5794(3) -0.0744(4) 0.0367(8) Uani d . 1
H H10A 0.3946 0.5656 -0.1160 0.044 Uiso calc R 1
C C11 0.3201(3) 0.5048(3) 0.0271(3) 0.0310(7) Uani d . 1
H H11A 0.3797 0.4389 0.0559 0.037 Uiso calc R 1
C C12 0.2219(4) 0.5311(3) 0.0851(4) 0.0362(8) Uani d . 1
H H12A 0.2137 0.4820 0.1565 0.043 Uiso calc R 1
N N1 0.2386(3) 0.3241(2) 0.7006(3) 0.0230(5) Uani d . 1
N N2 0.1391(3) 0.7009(2) -0.0616(3) 0.0250(6) Uani d . 1
O O1 0.1331(2) 0.50902(19) 0.5335(2) 0.0260(5) Uani d . 1
O O2 0.3255(2) 0.5338(2) 0.4750(2) 0.0338(6) Uani d . 1
O O3 0.0248(2) 0.5941(2) 0.2128(2) 0.0318(5) Uani d . 1
O O4 -0.0412(2) 0.7560(2) 0.0730(2) 0.0313(5) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Fe O1 . . 99.52(9) n
O3 Fe O4 . 4_576 159.27(9) n
O1 Fe O4 . 4_576 94.99(9) n
O3 Fe O1 . 3_566 113.20(9) n
O1 Fe O1 . 3_566 72.94(9) n
O4 Fe O1 4_576 3_566 85.15(8) n
O3 Fe N1 . 3_566 93.32(9) n
O1 Fe N1 . 3_566 144.64(9) n
O4 Fe N1 4_576 3_566 83.11(9) n
O1 Fe N1 3_566 3_566 71.71(9) n
O3 Fe N2 . 4_576 91.04(9) n
O1 Fe N2 . 4_576 96.12(9) n
O4 Fe N2 4_576 4_576 72.66(8) n
O1 Fe N2 3_566 4_576 154.48(9) n
N1 Fe N2 3_566 4_576 116.57(10) n
O2 C1 O1 . . 126.1(3) n
O2 C1 C2 . . 120.0(3) n
O1 C1 C2 . . 113.9(2) n
N1 C2 C3 . . 121.2(3) n
N1 C2 C1 . . 117.0(3) n
C3 C2 C1 . . 121.8(3) n
C4 C3 C2 . . 121.8(3) n
C4 C3 H3A . . 119.1 n
C2 C3 H3A . . 119.1 n
C5 C4 C3 . . 116.4(3) n
C5 C4 H4A . . 121.8 n
C3 C4 H4A . . 121.8 n
C4 C5 C6 . . 122.2(3) n
C4 C5 H5A . . 118.9 n
C6 C5 H5A . . 118.9 n
N1 C6 C5 . . 121.4(3) n
N1 C6 H6A . . 119.3 n
C5 C6 H6A . . 119.3 n
O4 C7 O3 . . 126.8(3) n
O4 C7 C8 . . 116.4(3) n
O3 C7 C8 . . 116.8(3) n
N2 C8 C12 . . 121.4(3) n
N2 C8 C7 . . 117.1(3) n
C12 C8 C7 . . 121.4(3) n
N2 C9 C10 . . 121.1(3) n
N2 C9 H9A . . 119.5 n
C10 C9 H9A . . 119.5 n
C11 C10 C9 . . 122.5(3) n
C11 C10 H10A . . 118.8 n
C9 C10 H10A . . 118.8 n
C10 C11 C12 . . 115.9(3) n
C10 C11 H11A . . 122.0 n
C12 C11 H11A . . 122.0 n
C11 C12 C8 . . 122.1(3) n
C11 C12 H12A . . 118.9 n
C8 C12 H12A . . 118.9 n
C6 N1 C2 . . 116.9(3) n
C6 N1 Fe . 3_566 128.7(2) n
C2 N1 Fe . 3_566 113.47(19) n
C8 N2 C9 . . 116.9(3) n
C8 N2 Fe . 4_575 113.45(19) n
C9 N2 Fe . 4_575 129.3(2) n
C1 O1 Fe . . 130.27(19) n
C1 O1 Fe . 3_566 118.30(18) n
Fe O1 Fe . 3_566 107.06(9) n
C7 O3 Fe . . 131.8(2) n
C7 O4 Fe . 4_575 120.44(18) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe O3 . 2.119(2) y
Fe O1 . 2.144(2) y
Fe O4 4_576 2.219(2) y
Fe O1 3_566 2.228(2) y
Fe N1 3_566 2.291(3) y
Fe N2 4_576 2.313(3) y
C1 O2 . 1.232(4) n
C1 O1 . 1.283(3) n
C1 C2 . 1.514(4) n
C2 N1 . 1.343(4) n
C2 C3 . 1.388(4) n
C3 C4 . 1.339(4) n
C3 H3A . 0.9300 n
C4 C5 . 1.338(5) n
C4 H4A . 0.9300 n
C5 C6 . 1.379(5) n
C5 H5A . 0.9300 n
C6 N1 . 1.337(4) n
C6 H6A . 0.9300 n
C7 O4 . 1.253(4) n
C7 O3 . 1.255(4) n
C7 C8 . 1.519(4) n
C8 N2 . 1.341(4) n
C8 C12 . 1.376(5) n
C9 N2 . 1.342(4) n
C9 C10 . 1.379(5) n
C9 H9A . 0.9300 n
C10 C11 . 1.338(5) n
C10 H10A . 0.9300 n
C11 C12 . 1.345(5) n
C11 H11A . 0.9300 n
C12 H12A . 0.9300 n
N1 Fe 3_566 2.291(3) n
N2 Fe 4_575 2.313(3) n
O1 Fe 3_566 2.228(2) n
O4 Fe 4_575 2.219(2) n
