#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201193.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_7201193
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 Mn N8 O6, (C10 H8 N2)'
_chemical_formula_sum            'C22 H20 Mn N10 O6'
_chemical_formula_weight         575.42
_chemical_name_common            {[Mn(CAN)2(4,4'-bipy)(H2O)2].4,4'-bipy}
_chemical_name_systematic
;
{[Mn(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                 101.865(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3102(1)
_cell_length_b                   11.5900(2)
_cell_length_c                   15.2784(3)
_cell_measurement_reflns_used    14237
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.77
_cell_volume                     1266.81(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14237
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0378
_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          0.0893
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                2125
_reflns_number_total             2899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905970a.txt
_cod_data_source_block           3Mn
_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               7201193
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
Mn1 Mn 0.5000 0.34288(3) 0.2500 0.01332(14) Uani 1 2 d S . .
N20 N 0.5000 0.53633(18) 0.2500 0.0154(5) Uani 1 2 d S . .
C21 C 0.5915(2) 0.59692(16) 0.32069(12) 0.0161(4) Uani 1 1 d . . .
H21 H 0.6571 0.5557 0.3712 0.019 Uiso 1 1 calc R . .
N21 N 0.5000 1.14855(17) 0.2500 0.0152(5) Uani 1 2 d S . .
C23 C 0.5000 0.7785(2) 0.2500 0.0133(5) Uani 1 2 d S . .
C24 C 0.5000 0.9068(2) 0.2500 0.0149(5) Uani 1 2 d S . .
C25 C 0.5385(3) 0.96904(16) 0.32917(12) 0.0204(4) Uani 1 1 d . . .
H25 H 0.5650 0.9300 0.3850 0.025 Uiso 1 1 calc R . .
C22 C 0.5948(2) 0.71575(15) 0.32355(12) 0.0153(4) Uani 1 1 d . . .
H22 H 0.6610 0.7547 0.3751 0.018 Uiso 1 1 calc R . .
C26 C 0.5382(3) 1.08817(16) 0.32633(12) 0.0211(4) Uani 1 1 d . . .
H26 H 0.5666 1.1293 0.3812 0.025 Uiso 1 1 calc R . .
O20 O 0.4553(2) 0.35111(11) 0.38644(9) 0.0169(3) Uani 1 1 d . . .
H2B H 0.353(4) 0.3288(19) 0.4002(16) 0.038(7) Uiso 1 1 d . . .
H2A H 0.550(3) 0.321(2) 0.4300(17) 0.045(7) Uiso 1 1 d . . .
N10 N 0.8058(2) 0.33806(13) 0.30806(11) 0.0208(4) Uani 1 1 d . . .
N11 N 1.1000(2) 0.27189(14) 0.40653(11) 0.0223(4) Uani 1 1 d . . .
C11 C 0.9389(3) 0.30091(17) 0.35320(13) 0.0180(4) Uani 1 1 d . . .
N12 N 1.1141(2) 0.15491(14) 0.41973(11) 0.0236(4) Uani 1 1 d . . .
O11 O 1.2621(2) 0.12197(14) 0.46767(10) 0.0350(4) Uani 1 1 d . . .
O10 O 0.9856(2) 0.09028(13) 0.38576(11) 0.0376(4) Uani 1 1 d . . .
C34 C 0.1309(2) 0.60987(17) 0.33786(12) 0.0184(4) Uani 1 1 d . . .
H34 H 0.1117 0.5385 0.3068 0.022 Uiso 1 1 calc R . .
C35 C 0.2348(3) 0.61456(17) 0.42412(13) 0.0206(4) Uani 1 1 d . . .
H35 H 0.2861 0.5446 0.4510 0.025 Uiso 1 1 calc R . .
N30 N 0.2677(2) 0.71159(14) 0.47225(10) 0.0215(4) Uani 1 1 d . . .
C32 C 0.0846(3) 0.81215(17) 0.34767(13) 0.0208(4) Uani 1 1 d . . .
H32 H 0.0323 0.8831 0.3233 0.025 Uiso 1 1 calc R . .
C33 C 0.0544(2) 0.71146(16) 0.29692(12) 0.0158(4) Uani 1 1 d . . .
C31 C 0.1910(3) 0.80843(18) 0.43360(13) 0.0221(4) Uani 1 1 d . . .
H31 H 0.2106 0.8782 0.4669 0.027 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'
Mn Mn 0.3368 0.7283 '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 Mn1 O20 174.98(7) 2_655 . ?
O20 Mn1 N10 92.66(6) 2_655 . ?
O20 Mn1 N10 87.47(6) . . ?
O20 Mn1 N10 87.47(6) 2_655 2_655 ?
O20 Mn1 N10 92.66(6) . 2_655 ?
N10 Mn1 N10 177.13(8) . 2_655 ?
O20 Mn1 N20 87.49(3) 2_655 . ?
O20 Mn1 N20 87.49(3) . . ?
N10 Mn1 N20 91.43(4) . . ?
N10 Mn1 N20 91.43(4) 2_655 . ?
O20 Mn1 N21 92.51(3) 2_655 1_545 ?
O20 Mn1 N21 92.51(3) . 1_545 ?
N10 Mn1 N21 88.57(4) . 1_545 ?
N10 Mn1 N21 88.57(4) 2_655 1_545 ?
N20 Mn1 N21 180.0 . 1_545 ?
C21 N20 C21 117.1(2) . 2_655 ?
C21 N20 Mn1 121.47(11) . . ?
C21 N20 Mn1 121.47(11) 2_655 . ?
N20 C21 C22 123.35(17) . . ?
N20 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C26 N21 C26 117.0(2) 2_655 . ?
C26 N21 Mn1 121.50(11) 2_655 1_565 ?
C26 N21 Mn1 121.50(11) . 1_565 ?
C22 C23 C22 117.3(2) 2_655 . ?
C22 C23 C24 121.37(11) 2_655 . ?
C22 C23 C24 121.37(11) . . ?
C25 C24 C25 117.3(2) . 2_655 ?
C25 C24 C23 121.35(12) . . ?
C25 C24 C23 121.35(12) 2_655 . ?
C26 C25 C24 119.60(18) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C21 C22 C23 119.48(17) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
N21 C26 C25 123.24(18) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
Mn1 O20 H2B 122.1(16) . . ?
Mn1 O20 H2A 115.9(15) . . ?
H2B O20 H2A 106(2) . . ?
C11 N10 Mn1 154.17(15) . . ?
C11 N11 N12 111.74(16) . . ?
N10 C11 N11 172.7(2) . . ?
O10 N12 O11 124.16(18) . . ?
O10 N12 N11 120.82(16) . . ?
O11 N12 N11 115.02(16) . . ?
C35 C34 C33 119.08(18) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
N30 C35 C34 124.00(18) . . ?
N30 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
C31 N30 C35 116.83(17) . . ?
C31 C32 C33 119.76(18) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 117.02(17) . . ?
C34 C33 C33 121.13(11) . 2 ?
C32 C33 C33 121.86(11) . 2 ?
N30 C31 C32 123.28(19) . . ?
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
Mn1 O20 2.1775(13) 2_655 ?
Mn1 O20 2.1775(13) . ?
Mn1 N10 2.2298(15) . ?
Mn1 N10 2.2298(15) 2_655 ?
Mn1 N20 2.242(2) . ?
Mn1 N21 2.252(2) 1_545 ?
N20 C21 1.345(2) . ?
N20 C21 1.345(2) 2_655 ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
N21 C26 1.339(2) 2_655 ?
N21 C26 1.339(2) . ?
N21 Mn1 2.252(2) 1_565 ?
C23 C22 1.397(2) 2_655 ?
C23 C22 1.397(2) . ?
C23 C24 1.487(4) . ?
C24 C25 1.387(2) . ?
C24 C25 1.387(2) 2_655 ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C22 H22 0.9500 . ?
C26 H26 0.9500 . ?
O20 H2B 0.86(3) . ?
O20 H2A 0.92(2) . ?
N10 C11 1.154(2) . ?
N11 C11 1.330(2) . ?
N11 N12 1.371(2) . ?
N12 O10 1.230(2) . ?
N12 O11 1.236(2) . ?
C34 C35 1.380(3) . ?
C34 C33 1.395(3) . ?
C34 H34 0.9500 . ?
C35 N30 1.338(3) . ?
C35 H35 0.9500 . ?
N30 C31 1.337(2) . ?
C32 C31 1.382(3) . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C33 1.490(4) 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 0.86(3) 1.98(3) 2.830(2) 169(2) 1_455
O20 H2A N30 0.92(2) 1.83(3) 2.737(2) 169(2) 3_666
