#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:16:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180255 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/41/7114170.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_7114170
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 Co Fe N6 O5'
_chemical_formula_weight         439.09
_chemical_name_systematic
;Cobalt(II)bisdimethylformamide 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                 97.153(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4386(17)
_cell_length_b                   7.4128(10)
_cell_length_c                   19.479(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1925.4(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0665
_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       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4446
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  0.4674
_exptl_absorpt_correction_T_min  0.3767
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0437
_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)+(0.0587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                1078
_reflns_number_total             1506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200337f.txt
_cod_data_source_block           codmf
_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_cell_volume        1925.4(4)
_cod_original_sg_symbol_H-M      I2/m
_cod_database_code               7114170
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
Co1 Co 0.23518(6) 0.0000 0.44655(4) 0.0301(3) Uani 1 2 d S
Fe2 Fe 0.0000 0.5000 0.5000 0.0296(4) Uani 1 4 d S
Fe1 Fe 0.5000 0.5000 0.5000 0.0332(4) Uani 1 4 d S
O1 O 0.5672(5) 0.5000 0.3618(4) 0.104(2) Uani 1 2 d S
C4 C 0.0778(3) 0.3148(5) 0.4633(2) 0.0322(11) Uani 1 1 d .
C3 C 0.4023(3) 0.3130(6) 0.4730(2) 0.0370(12) Uani 1 1 d .
O3 O 0.2407(4) 0.0000 0.5587(3) 0.0511(13) Uani 1 2 d S
O4 O 0.2293(3) 0.0000 0.3379(2) 0.0467(12) Uani 1 2 d S
N4 N 0.1253(3) 0.2013(5) 0.4440(2) 0.0390(10) Uani 1 1 d .
N3 N 0.3462(3) 0.1996(4) 0.4580(2) 0.0386(10) Uani 1 1 d .
N2 N 0.3088(6) 0.0000 0.2429(4) 0.073(2) Uani 1 2 d S
N1 N 0.1575(6) 0.0000 0.6552(4) 0.080(2) Uani 1 2 d S
C6 C 0.3043(7) 0.0000 0.3094(4) 0.054(2) Uani 1 2 d S
C1 C 0.5405(6) 0.5000 0.4143(4) 0.051(2) Uani 1 2 d S
C2 C 0.0883(6) 0.5000 0.5782(4) 0.0479(19) Uani 1 2 d S
C5 C 0.1612(8) 0.0000 0.5878(5) 0.059(2) Uani 1 2 d S
O2 O 0.1440(5) 0.5000 0.6263(3) 0.093(2) Uani 1 2 d S
O5 O 0.4533(5) 0.0000 0.6119(4) 0.141(3) Uani 1 2 d S
C9 C 0.2232(8) 0.0000 0.1947(5) 0.102(4) Uani 1 2 d S
H9A H 0.2049 -0.1220 0.1824 0.153 Uiso 0.50 1 calc PR
H9B H 0.2365 0.0646 0.1541 0.153 Uiso 0.50 1 calc PR
H9C H 0.1693 0.0574 0.2143 0.153 Uiso 0.50 1 calc PR
C8 C 0.0667(8) 0.0000 0.6854(6) 0.117(4) Uani 1 2 d S
H8A H 0.0743 -0.0743 0.7261 0.176 Uiso 0.50 1 calc PR
H8B H 0.0135 -0.0468 0.6528 0.176 Uiso 0.50 1 calc PR
H8C H 0.0508 0.1211 0.6978 0.176 Uiso 0.50 1 calc PR
C10 C 0.4043(9) 0.0000 0.2141(7) 0.171(7) Uani 1 2 d S
H10A H 0.4223 0.1216 0.2041 0.256 Uiso 0.50 1 calc PR
H10B H 0.3978 -0.0699 0.1723 0.256 Uiso 0.50 1 calc PR
H10C H 0.4555 -0.0517 0.2471 0.256 Uiso 0.50 1 calc PR
C7 C 0.2513(9) 0.0000 0.7004(6) 0.182(7) Uani 1 2 d S
H7A H 0.2681 -0.1213 0.7147 0.273 Uiso 0.50 1 calc PR
H7B H 0.2447 0.0727 0.7404 0.273 Uiso 0.50 1 calc PR
H7C H 0.3033 0.0486 0.6762 0.273 Uiso 0.50 1 calc PR
H1 H 0.101(6) 0.0000 0.562(4) 0.07(3) Uiso 1 2 d S
H2 H 0.365(6) 0.05(2) 0.343(5) 0.27(6) Uiso 1 1 d .
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'
Co Co 0.3494 0.9721 '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
N3 Co1 N3 89.96(19) . 6
N3 Co1 N4 175.28(15) . 6
N3 Co1 N4 89.44(13) 6 6
N3 Co1 N4 89.44(13) . .
N3 Co1 N4 175.28(15) 6 .
N4 Co1 N4 90.77(19) 6 .
N3 Co1 O4 92.51(14) . .
N3 Co1 O4 92.51(14) 6 .
N4 Co1 O4 92.20(14) 6 .
N4 Co1 O4 92.20(14) . .
N3 Co1 O3 87.62(15) . .
N3 Co1 O3 87.62(15) 6 .
N4 Co1 O3 87.67(15) 6 .
N4 Co1 O3 87.67(15) . .
O4 Co1 O3 179.81(18) . .
C2 Fe2 C2 180.000(1) 5_566 .
C2 Fe2 C4 90.9(2) 5_566 .
C2 Fe2 C4 89.1(2) . .
C2 Fe2 C4 90.9(2) 5_566 6_565
C2 Fe2 C4 89.1(2) . 6_565
C4 Fe2 C4 91.5(2) . 6_565
C2 Fe2 C4 89.1(2) 5_566 2_556
C2 Fe2 C4 90.9(2) . 2_556
C4 Fe2 C4 88.5(2) . 2_556
C4 Fe2 C4 180.00(16) 6_565 2_556
C2 Fe2 C4 89.1(2) 5_566 5_566
C2 Fe2 C4 90.9(2) . 5_566
C4 Fe2 C4 180.0(3) . 5_566
C4 Fe2 C4 88.5(2) 6_565 5_566
C4 Fe2 C4 91.5(2) 2_556 5_566
C1 Fe1 C1 180.000(1) 5_666 .
C1 Fe1 C3 91.2(2) 5_666 5_666
C1 Fe1 C3 88.8(2) . 5_666
C1 Fe1 C3 88.8(2) 5_666 .
C1 Fe1 C3 91.2(2) . .
C3 Fe1 C3 180.0 5_666 .
C1 Fe1 C3 91.2(2) 5_666 2_656
C1 Fe1 C3 88.8(2) . 2_656
C3 Fe1 C3 91.4(2) 5_666 2_656
C3 Fe1 C3 88.6(2) . 2_656
C1 Fe1 C3 88.8(2) 5_666 6_565
C1 Fe1 C3 91.2(2) . 6_565
C3 Fe1 C3 88.6(2) 5_666 6_565
C3 Fe1 C3 91.4(2) . 6_565
C3 Fe1 C3 180.0(3) 2_656 6_565
N4 C4 Fe2 177.1(4) . .
N3 C3 Fe1 178.3(4) . .
C5 O3 Co1 121.4(6) . .
C6 O4 Co1 122.1(5) . .
C4 N4 Co1 159.1(4) . .
C3 N3 Co1 170.4(4) . .
C6 N2 C9 122.3(8) . .
C6 N2 C10 122.1(9) . .
C9 N2 C10 115.6(9) . .
C5 N1 C8 123.6(10) . .
C5 N1 C7 118.0(9) . .
C8 N1 C7 118.5(9) . .
O4 C6 N2 126.8(9) . .
O1 C1 Fe1 178.8(8) . .
O2 C2 Fe2 179.2(7) . .
O3 C5 N1 125.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.093(4) .
Co1 N3 2.093(4) 6
Co1 N4 2.096(4) 6
Co1 N4 2.096(3) .
Co1 O4 2.108(5) .
Co1 O3 2.177(5) .
Fe2 C2 1.810(8) 5_566
Fe2 C2 1.810(8) .
Fe2 C4 1.917(4) .
Fe2 C4 1.917(4) 6_565
Fe2 C4 1.917(4) 2_556
Fe2 C4 1.917(4) 5_566
Fe1 C1 1.819(8) 5_666
Fe1 C1 1.819(8) .
Fe1 C3 1.936(5) 5_666
Fe1 C3 1.936(5) .
Fe1 C3 1.936(5) 2_656
Fe1 C3 1.936(5) 6_565
O1 C1 1.126(9) .
C4 N4 1.147(5) .
C3 N3 1.144(5) .
O3 C5 1.270(10) .
O4 C6 1.210(9) .
N2 C6 1.305(10) .
N2 C9 1.391(11) .
N2 C10 1.463(11) .
N1 C5 1.319(10) .
N1 C8 1.420(10) .
N1 C7 1.445(11) .
C2 O2 1.124(8) .
