#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201192.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_7201192
loop_
_publ_author_name
'Kutasi, Anna M.'
'Turner, David R.'
'Jensen, Paul'
'Moubaraki, Boujemaa'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Coordination polymers of nitrocyanamide, O2NNCN−: synthesis,
 structure and magnetism
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2089
_journal_paper_doi               10.1039/b905970a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C12 H12 Fe N8 O6, C10 H8 N2'
_chemical_formula_sum            'C22 H20 Fe N10 O6'
_chemical_formula_weight         576.33
_chemical_name_common            {[Fe(CAN)2(4,4'-bipy)(H2O)2].4,4'-bipy}
_chemical_name_systematic
;
{[Fe(CAN)2(4,4'-bipy)(H2O)2].4,4'-bipy}
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 102.364(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2742(1)
_cell_length_b                   11.4850(2)
_cell_length_c                   15.2616(3)
_cell_measurement_reflns_used    14407
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.80
_cell_volume                     1245.45(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14407
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0391
_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/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                2425
_reflns_number_total             2848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905970a.txt
_cod_data_source_block           3Fe
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7201192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.34115(3) 0.2500 0.00958(10) Uani 1 2 d S . .
N20 N 0.5000 0.53080(18) 0.2500 0.0123(4) Uani 1 2 d S . .
C21 C 0.5936(2) 0.59217(15) 0.32059(12) 0.0127(4) Uani 1 1 d . . .
H21 H 0.6615 0.5506 0.3711 0.015 Uiso 1 1 calc R . .
N21 N 0.5000 1.14965(18) 0.2500 0.0131(4) Uani 1 2 d S . .
C23 C 0.5000 0.7758(2) 0.2500 0.0122(5) Uani 1 2 d S . .
C24 C 0.5000 0.9049(2) 0.2500 0.0120(5) Uani 1 2 d S . .
C25 C 0.5435(3) 0.96831(16) 0.32954(12) 0.0180(4) Uani 1 1 d . . .
H25 H 0.5732 0.9292 0.3857 0.022 Uiso 1 1 calc R . .
C22 C 0.5965(2) 0.71227(15) 0.32371(12) 0.0129(4) Uani 1 1 d . . .
H22 H 0.6637 0.7515 0.3756 0.016 Uiso 1 1 calc R . .
C26 C 0.5433(3) 1.08817(16) 0.32612(12) 0.0174(4) Uani 1 1 d . . .
H26 H 0.5757 1.1297 0.3811 0.021 Uiso 1 1 calc R . .
O20 O 0.4567(2) 0.34898(11) 0.38116(8) 0.0133(3) Uani 1 1 d . . .
H2B H 0.358(4) 0.328(2) 0.3881(16) 0.030(7) Uiso 1 1 d . . .
H2A H 0.546(4) 0.322(2) 0.4281(19) 0.048(8) Uiso 1 1 d . . .
N10 N 0.7985(2) 0.33329(13) 0.30644(10) 0.0161(3) Uani 1 1 d . . .
N11 N 1.1011(2) 0.27256(14) 0.40378(11) 0.0184(4) Uani 1 1 d . . .
C11 C 0.9360(2) 0.29901(15) 0.35122(12) 0.0141(4) Uani 1 1 d . . .
N12 N 1.1186(2) 0.15490(15) 0.41925(11) 0.0202(4) Uani 1 1 d . . .
O11 O 1.2705(2) 0.12380(13) 0.46653(10) 0.0303(4) Uani 1 1 d . . .
O10 O 0.9898(2) 0.08791(12) 0.38776(11) 0.0331(4) Uani 1 1 d . . .
C34 C 0.1324(2) 0.60528(16) 0.33850(12) 0.0155(4) Uani 1 1 d . . .
H34 H 0.1133 0.5332 0.3073 0.019 Uiso 1 1 calc R . .
C35 C 0.2375(3) 0.60991(17) 0.42535(12) 0.0179(4) Uani 1 1 d . . .
H35 H 0.2892 0.5394 0.4524 0.021 Uiso 1 1 calc R . .
N30 N 0.2707(2) 0.70806(14) 0.47363(10) 0.0174(3) Uani 1 1 d . . .
C32 C 0.0854(3) 0.80936(16) 0.34769(12) 0.0168(4) Uani 1 1 d . . .
H32 H 0.0327 0.8809 0.3230 0.020 Uiso 1 1 calc R . .
C33 C 0.0548(2) 0.70763(16) 0.29708(12) 0.0133(4) Uani 1 1 d . . .
C31 C 0.1933(3) 0.80584(17) 0.43440(13) 0.0196(4) Uani 1 1 d . . .
H31 H 0.2132 0.8764 0.4676 0.023 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O20 Fe1 O20 175.08(7) . 2_655 ?
O20 Fe1 N10 92.23(6) . 2_655 ?
O20 Fe1 N10 87.97(6) 2_655 2_655 ?
O20 Fe1 N10 87.97(6) . . ?
O20 Fe1 N10 92.23(6) 2_655 . ?
N10 Fe1 N10 175.21(8) 2_655 . ?
O20 Fe1 N20 87.54(4) . . ?
O20 Fe1 N20 87.54(4) 2_655 . ?
N10 Fe1 N20 92.40(4) 2_655 . ?
N10 Fe1 N20 92.40(4) . . ?
O20 Fe1 N21 92.46(4) . 1_545 ?
O20 Fe1 N21 92.46(4) 2_655 1_545 ?
N10 Fe1 N21 87.60(4) 2_655 1_545 ?
N10 Fe1 N21 87.60(4) . 1_545 ?
N20 Fe1 N21 180.0 . 1_545 ?
C21 N20 C21 116.8(2) . 2_655 ?
C21 N20 Fe1 121.62(11) . . ?
C21 N20 Fe1 121.62(11) 2_655 . ?
N20 C21 C22 123.57(17) . . ?
N20 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
C26 N21 C26 116.3(2) 2_655 . ?
C26 N21 Fe1 121.85(11) 2_655 1_565 ?
C26 N21 Fe1 121.85(11) . 1_565 ?
C22 C23 C22 117.0(2) 2_655 . ?
C22 C23 C24 121.49(11) 2_655 . ?
C22 C23 C24 121.49(11) . . ?
C25 C24 C25 117.0(2) . 2_655 ?
C25 C24 C23 121.52(11) . . ?
C25 C24 C23 121.52(11) 2_655 . ?
C26 C25 C24 119.42(18) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C21 C22 C23 119.54(17) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
N21 C26 C25 123.94(18) . . ?
N21 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
Fe1 O20 H2B 116.3(17) . . ?
Fe1 O20 H2A 120.7(17) . . ?
H2B O20 H2A 108(2) . . ?
C11 N10 Fe1 157.10(14) . . ?
C11 N11 N12 111.56(15) . . ?
N10 C11 N11 173.23(19) . . ?
O10 N12 O11 123.99(17) . . ?
O10 N12 N11 120.98(15) . . ?
O11 N12 N11 115.03(16) . . ?
C35 C34 C33 119.28(17) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N30 C35 C34 123.87(17) . . ?
N30 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
C31 N30 C35 116.79(16) . . ?
C31 C32 C33 119.71(17) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 117.03(16) . . ?
C32 C33 C33 121.70(11) . 2 ?
C34 C33 C33 121.27(11) . 2 ?
N30 C31 C32 123.30(18) . . ?
N30 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O20 2.0938(13) . ?
Fe1 O20 2.0938(13) 2_655 ?
Fe1 N10 2.1593(15) 2_655 ?
Fe1 N10 2.1593(15) . ?
Fe1 N20 2.178(2) . ?
Fe1 N21 2.199(2) 1_545 ?
N20 C21 1.344(2) . ?
N20 C21 1.344(2) 2_655 ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
N21 C26 1.338(2) 2_655 ?
N21 C26 1.338(2) . ?
N21 Fe1 2.199(2) 1_565 ?
C23 C22 1.398(2) 2_655 ?
C23 C22 1.398(2) . ?
C23 C24 1.482(3) . ?
C24 C25 1.393(2) . ?
C24 C25 1.393(2) 2_655 ?
C25 C26 1.378(3) . ?
C25 H25 0.9500 . ?
C22 H22 0.9500 . ?
C26 H26 0.9500 . ?
O20 H2B 0.79(3) . ?
O20 H2A 0.91(3) . ?
N10 C11 1.154(2) . ?
N11 C11 1.328(2) . ?
N11 N12 1.373(2) . ?
N12 O10 1.228(2) . ?
N12 O11 1.236(2) . ?
C34 C35 1.382(2) . ?
C34 C33 1.396(3) . ?
C34 H34 0.9500 . ?
C35 N30 1.340(2) . ?
C35 H35 0.9500 . ?
N30 C31 1.339(3) . ?
C32 C31 1.387(3) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9500 . ?
C33 C33 1.487(3) 2 ?
C31 H31 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H2B N11 0.79(3) 2.03(3) 2.822(2) 179(3) 1_455
O20 H2A N30 0.91(3) 1.82(3) 2.718(2) 171(2) 3_666
