#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:16:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180255 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/41/7114171.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7114171
loop_
_publ_author_name
'Jiang, Jianfeng'
'Koch, Stephen A.'
_publ_section_title
;
 Two-dimensional materials based on trans-[FeII(CN)4(CO)2]2??? building
 blocks; first structural evidence for a hydrated metal carbonyl ligation
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1724
_journal_paper_doi               10.1039/b200337f
_journal_year                    2002
_chemical_formula_sum            'C12 H16 Fe2 N6 O5'
_chemical_formula_weight         436.01
_chemical_name_systematic
;Iron(II)bisdimethylforamide Iron(II)tetracyanodicarbonyl monohydrate  
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 97.754(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4721(10)
_cell_length_b                   7.4905(6)
_cell_length_c                   19.5630(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1956.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4556
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.3744
_exptl_absorpt_correction_T_min  0.3017
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0313
_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)+(0.0473P)²+0.0424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                1232
_reflns_number_total             1540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200337f.txt
_cod_data_source_block           fedmf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      I2/m
_cod_database_code               7114171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.9610(4) 1.0000 1.0855(3) 0.0460(12) Uani 1 2 d S
C4 C 0.5757(2) 0.8168(4) 0.96135(15) 0.0327(7) Uani 1 1 d .
O3 O 0.7380(2) 0.5000 1.05744(15) 0.0448(8) Uani 1 2 d S
N4 N 0.62095(19) 0.7033(3) 0.94114(13) 0.0393(7) Uani 1 1 d .
O4 O 0.7296(2) 0.5000 0.83683(15) 0.0454(8) Uani 1 2 d S
N3 N 0.84582(19) 0.7027(3) 0.95785(13) 0.0402(6) Uani 1 1 d .
C3 C 0.9024(2) 0.8158(4) 0.97302(15) 0.0334(7) Uani 1 1 d .
O1 O 0.9350(4) 1.0000 1.1374(2) 0.0934(15) Uani 1 2 d S
N1 N 0.6613(3) 0.5000 1.1544(2) 0.0668(13) Uani 1 2 d S
C5 C 0.6606(4) 0.5000 1.0872(3) 0.0473(12) Uani 1 2 d S
C6 C 0.8045(4) 0.5000 0.8098(3) 0.0541(14) Uani 1 2 d S
C2 C 0.5924(4) 1.0000 1.0763(3) 0.0447(12) Uani 1 2 d S
O2 O 0.6493(3) 1.0000 1.1242(2) 0.0896(14) Uani 1 2 d S
C7 C 0.7544(6) 0.5000 1.1991(3) 0.162(5) Uani 1 2 d S
H7A H 0.7435 0.4614 1.2443 0.243 Uiso 0.50 1 calc PR
H7B H 0.7819 0.6185 1.2017 0.243 Uiso 0.50 1 calc PR
H7C H 0.8004 0.4201 1.1812 0.243 Uiso 0.50 1 calc PR
N2 N 0.8104(4) 0.5000 0.7432(2) 0.0637(13) Uani 1 2 d S
C8 C 0.5690(5) 0.5000 1.1854(3) 0.094(2) Uani 1 2 d S
H8A H 0.5142 0.5353 1.1516 0.141 Uiso 0.50 1 calc PR
H8B H 0.5752 0.5824 1.2233 0.141 Uiso 0.50 1 calc PR
H8C H 0.5569 0.3823 1.2018 0.141 Uiso 0.50 1 calc PR
C10 C 0.9056(6) 0.5000 0.7164(4) 0.149(4) Uani 1 2 d S
H10A H 0.9020 0.4211 0.6775 0.224 Uiso 0.50 1 calc PR
H10B H 0.9574 0.4601 0.7517 0.224 Uiso 0.50 1 calc PR
H10C H 0.9206 0.6187 0.7024 0.224 Uiso 0.50 1 calc PR
C9 C 0.7223(6) 0.5000 0.6937(3) 0.096(2) Uani 1 2 d S
H9A H 0.6668 0.5441 0.7148 0.143 Uiso 0.50 1 calc PR
H9B H 0.7083 0.3805 0.6775 0.143 Uiso 0.50 1 calc PR
H9C H 0.7326 0.5754 0.6556 0.143 Uiso 0.50 1 calc PR
O5 O 0.9545(3) 0.5000 0.1111(2) 0.1193(17) Uani 1 2 d S
Fe1 Fe 1.0000 1.0000 1.0000 0.0286(2) Uani 1 4 d S
Fe2 Fe 0.5000 1.0000 1.0000 0.0289(3) Uani 1 4 d S
Fe3 Fe 0.73328(4) 0.5000 0.94520(3) 0.0284(2) Uani 1 2 d S
H1 H 0.596(4) 0.5000 1.062(2) 0.056(15) Uiso 1 2 d S
H2 H 0.880(5) 0.5000 0.837(3) 0.10(2) Uiso 1 2 d S
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 Fe1 178.5(5) . .
N4 C4 Fe2 176.8(3) . .
C5 O3 Fe3 123.4(3) . .
C4 N4 Fe3 157.0(2) . .
C6 O4 Fe3 122.3(3) . .
C3 N3 Fe3 171.0(3) . .
N3 C3 Fe1 178.2(3) . .
C5 N1 C7 120.0(5) . .
C5 N1 C8 121.8(5) . .
C7 N1 C8 118.2(5) . .
O3 C5 N1 124.6(5) . .
O4 C6 N2 127.0(5) . .
O2 C2 Fe2 179.4(5) . .
C6 N2 C9 121.1(5) . .
C6 N2 C10 122.1(6) . .
C9 N2 C10 116.8(5) . .
C1 Fe1 C1 180.000(2) 5_777 .
C1 Fe1 C3 88.91(14) 5_777 5_777
C1 Fe1 C3 91.09(14) . 5_777
C1 Fe1 C3 91.09(14) 5_777 .
C1 Fe1 C3 88.91(14) . .
C3 Fe1 C3 180.000(1) 5_777 .
C1 Fe1 C3 91.09(14) 5_777 6_575
C1 Fe1 C3 88.91(14) . 6_575
C3 Fe1 C3 88.73(16) 5_777 6_575
C3 Fe1 C3 91.27(16) . 6_575
C1 Fe1 C3 88.91(14) 5_777 2_757
C1 Fe1 C3 91.09(14) . 2_757
C3 Fe1 C3 91.27(16) 5_777 2_757
C3 Fe1 C3 88.73(16) . 2_757
C3 Fe1 C3 180.000(1) 6_575 2_757
C2 Fe2 C2 180.000(1) 5_677 .
C2 Fe2 C4 91.01(14) 5_677 6_575
C2 Fe2 C4 88.99(14) . 6_575
C2 Fe2 C4 91.01(14) 5_677 .
C2 Fe2 C4 88.99(14) . .
C4 Fe2 C4 90.99(16) 6_575 .
C2 Fe2 C4 88.99(14) 5_677 2_657
C2 Fe2 C4 91.01(14) . 2_657
C4 Fe2 C4 180.0 6_575 2_657
C4 Fe2 C4 89.01(16) . 2_657
C2 Fe2 C4 88.99(14) 5_677 5_677
C2 Fe2 C4 91.01(14) . 5_677
C4 Fe2 C4 89.01(16) 6_575 5_677
C4 Fe2 C4 180.00(15) . 5_677
C4 Fe2 C4 90.99(16) 2_657 5_677
O4 Fe3 N3 92.09(9) . .
O4 Fe3 N3 92.09(9) . 6_565
N3 Fe3 N3 90.58(13) . 6_565
O4 Fe3 N4 92.41(9) . 6_565
N3 Fe3 N4 175.50(10) . 6_565
N3 Fe3 N4 89.19(9) 6_565 6_565
O4 Fe3 N4 92.41(9) . .
N3 Fe3 N4 89.19(9) . .
N3 Fe3 N4 175.50(10) 6_565 .
N4 Fe3 N4 90.69(13) 6_565 .
O4 Fe3 O3 179.68(13) . .
N3 Fe3 O3 87.69(10) . .
N3 Fe3 O3 87.69(9) 6_565 .
N4 Fe3 O3 87.82(9) 6_565 .
N4 Fe3 O3 87.82(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.117(6) .
C1 Fe1 1.820(5) .
C4 N4 1.147(3) .
C4 Fe2 1.924(3) .
O3 C5 1.261(6) .
O3 Fe3 2.188(3) .
N4 Fe3 2.141(2) .
O4 C6 1.201(6) .
O4 Fe3 2.114(3) .
N3 C3 1.151(4) .
N3 Fe3 2.136(3) .
C3 Fe1 1.930(3) .
N1 C5 1.312(6) .
N1 C7 1.429(8) .
N1 C8 1.456(7) .
C6 N2 1.317(6) .
C2 O2 1.126(5) .
C2 Fe2 1.811(5) .
N2 C9 1.426(8) .
N2 C10 1.450(8) .
Fe1 C1 1.820(5) 5_777
Fe1 C3 1.930(3) 5_777
Fe1 C3 1.930(3) 6_575
Fe1 C3 1.930(3) 2_757
Fe2 C2 1.811(5) 5_677
Fe2 C4 1.924(3) 6_575
Fe2 C4 1.924(3) 2_657
Fe2 C4 1.924(3) 5_677
Fe3 N3 2.136(3) 6_565
Fe3 N4 2.141(2) 6_565
