#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:47:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179424 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/21/4332160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332160
loop_
_publ_author_name
'Armentano, Donatella'
'De Munno, Giovanni'
'Guerra, Francesca'
'Julve, Miguel'
'Lloret, Francesc'
_publ_section_title
;
 Ligand Effects on the Structures of Extended Networks of
 Dicyanamide-Containing Transition-Metal Ions
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4626
_journal_page_last               4636
_journal_paper_doi               10.1021/ic060044u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C18 H12 Co N8'
_chemical_formula_weight         399.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.4930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8604(2)
_cell_length_b                   15.4093(3)
_cell_length_c                   12.8625(2)
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    293(2)
_cell_volume                     1750.75(6)
_computing_cell_refinement       'Bruker-Nonius SAINT'
_computing_data_collection       'Bruker-Nonius SAINT'
_computing_data_reduction        'Bruker SAINT'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19264
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.9065
_exptl_absorpt_correction_T_min  0.8404
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            mauve
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0336
_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)+(0.0607P)²+0.3602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                3667
_reflns_number_total             4638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060044usup10.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4332160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.25870(3) 0.966699(15) 0.789755(18) 0.03600(10) Uani 1 1 d .
N1 N 0.44859(17) 0.89893(10) 0.73011(12) 0.0396(3) Uani 1 1 d .
N2 N 0.24898(18) 1.00853(12) 0.62678(13) 0.0435(4) Uani 1 1 d .
C1 C 0.5584(2) 0.85306(14) 0.78071(19) 0.0533(5) Uani 1 1 d .
C2 C 0.6425(3) 0.79214(17) 0.7256(3) 0.0821(9) Uani 1 1 d .
H2 H 0.7181 0.7596 0.7615 0.099 Uiso 1 1 calc R
C3 C 0.6141(4) 0.78090(18) 0.6218(3) 0.0892(11) Uani 1 1 d .
H3 H 0.6680 0.7397 0.5871 0.107 Uiso 1 1 calc R
C4 C 0.5048(3) 0.83073(17) 0.5671(2) 0.0673(7) Uani 1 1 d .
C5 C 0.4754(4) 0.8272(2) 0.4550(3) 0.0937(12) Uani 1 1 d .
H5 H 0.5225 0.7851 0.4172 0.112 Uiso 1 1 calc R
C6 C 0.3805(4) 0.8843(3) 0.4048(2) 0.0972(13) Uani 1 1 d .
H6 H 0.3659 0.8820 0.3324 0.117 Uiso 1 1 calc R
C7 C 0.3027(3) 0.9475(2) 0.45945(18) 0.0710(8) Uani 1 1 d .
C8 C 0.2080(4) 1.0121(3) 0.4111(2) 0.0902(11) Uani 1 1 d .
H8 H 0.1883 1.0122 0.3391 0.108 Uiso 1 1 calc R
C9 C 0.1464(3) 1.0731(3) 0.4689(3) 0.0886(11) Uani 1 1 d .
H9 H 0.0885 1.1171 0.4362 0.106 Uiso 1 1 calc R
C10 C 0.1680(2) 1.07161(18) 0.5775(2) 0.0627(7) Uani 1 1 d .
C11 C 0.3200(2) 0.94897(14) 0.56974(15) 0.0475(5) Uani 1 1 d .
C12 C 0.4250(2) 0.89038(13) 0.62431(16) 0.0465(5) Uani 1 1 d .
C13 C 0.5932(3) 0.86794(19) 0.8946(2) 0.0706(7) Uani 1 1 d .
H13A H 0.5290 0.9131 0.9177 0.106 Uiso 1 1 calc R
H13B H 0.6972 0.8849 0.9076 0.106 Uiso 1 1 calc R
H13C H 0.5756 0.8154 0.9320 0.106 Uiso 1 1 calc R
C14 C 0.1048(3) 1.14404(18) 0.6388(3) 0.0817(9) Uani 1 1 d .
H14A H 0.1321 1.1353 0.7117 0.123 Uiso 1 1 calc R
H14B H -0.0035 1.1448 0.6266 0.123 Uiso 1 1 calc R
H14C H 0.1453 1.1983 0.6172 0.123 Uiso 1 1 calc R
N3 N 0.13350(19) 0.85331(11) 0.73750(14) 0.0491(4) Uani 1 1 d .
C15 C 0.0830(2) 0.78995(12) 0.70405(14) 0.0405(4) Uani 1 1 d .
N4 N 0.0105(2) 0.72327(12) 0.66309(18) 0.0711(6) Uani 1 1 d .
C16 C 0.0731(2) 0.64666(13) 0.66626(15) 0.0425(4) Uani 1 1 d .
N5 N 0.1169(2) 0.57749(11) 0.66587(14) 0.0495(4) Uani 1 1 d .
N6 N 0.0511(2) 1.02250(13) 0.82456(15) 0.0571(5) Uani 1 1 d .
C17 C -0.0627(2) 1.04168(12) 0.85436(15) 0.0428(4) Uani 1 1 d .
N7 N -0.1991(2) 1.06417(15) 0.87553(14) 0.0561(5) Uani 1 1 d .
C18 C -0.2294(2) 1.07172(13) 0.97249(15) 0.0423(4) Uani 1 1 d .
N8 N -0.2672(2) 1.08076(13) 1.05462(14) 0.0555(5) Uani 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'
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
N5 Co1 N6 93.37(7) 2_556 .
N5 Co1 N8 92.57(7) 2_556 3_577
N6 Co1 N8 84.71(8) . 3_577
N5 Co1 N3 177.59(7) 2_556 .
N6 Co1 N3 87.74(7) . .
N8 Co1 N3 89.67(7) 3_577 .
N5 Co1 N1 94.76(7) 2_556 .
N6 Co1 N1 169.65(7) . .
N8 Co1 N1 101.29(7) 3_577 .
N3 Co1 N1 83.90(6) . .
N5 Co1 N2 90.08(7) 2_556 .
N6 Co1 N2 96.53(7) . .
N8 Co1 N2 177.01(7) 3_577 .
N3 Co1 N2 87.66(7) . .
N1 Co1 N2 77.09(6) . .
C1 N1 C12 118.98(18) . .
C1 N1 Co1 129.80(14) . .
C12 N1 Co1 109.64(12) . .
C10 N2 C11 119.24(19) . .
C10 N2 Co1 130.33(17) . .
C11 N2 Co1 109.45(13) . .
N1 C1 C2 119.9(2) . .
N1 C1 C13 119.0(2) . .
C2 C1 C13 121.0(2) . .
C3 C2 C1 120.9(3) . .
C2 C3 C4 120.0(2) . .
C3 C4 C12 117.3(2) . .
C3 C4 C5 123.4(3) . .
C12 C4 C5 119.2(3) . .
C6 C5 C4 120.8(3) . .
C5 C6 C7 121.5(3) . .
C6 C7 C8 124.3(3) . .
C6 C7 C11 119.4(3) . .
C8 C7 C11 116.3(3) . .
C9 C8 C7 120.2(2) . .
C8 C9 C10 120.9(3) . .
N2 C10 C9 120.9(3) . .
N2 C10 C14 120.0(2) . .
C9 C10 C14 119.1(3) . .
N2 C11 C7 122.2(2) . .
N2 C11 C12 117.98(17) . .
C7 C11 C12 119.6(2) . .
N1 C12 C4 122.8(2) . .
N1 C12 C11 117.88(17) . .
C4 C12 C11 119.2(2) . .
C15 N3 Co1 171.40(16) . .
N3 C15 N4 173.0(2) . .
C15 N4 C16 120.44(18) . .
N5 C16 N4 174.6(2) . .
C16 N5 Co1 160.18(17) . 2_546
C17 N6 Co1 168.87(18) . .
N6 C17 N7 172.5(2) . .
C18 N7 C17 119.15(18) . .
N8 C18 N7 174.4(2) . .
C18 N8 Co1 146.88(18) . 3_577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N5 2.0871(18) 2_556
Co1 N6 2.1097(18) .
Co1 N8 2.1269(18) 3_577
Co1 N3 2.1491(17) .
Co1 N1 2.1707(15) .
Co1 N2 2.1884(16) .
N1 C1 1.331(3) .
N1 C12 1.367(3) .
N2 C10 1.338(3) .
N2 C11 1.360(3) .
C1 C2 1.422(3) .
C1 C13 1.491(4) .
C2 C3 1.350(4) .
C3 C4 1.384(4) .
C4 C12 1.403(3) .
C4 C5 1.446(4) .
C5 C6 1.346(5) .
C6 C7 1.413(5) .
C7 C8 1.413(5) .
C7 C11 1.415(3) .
C8 C9 1.342(5) .
C9 C10 1.394(4) .
C10 C14 1.500(4) .
C11 C12 1.439(3) .
N3 C15 1.144(2) .
C15 N4 1.301(3) .
N4 C16 1.304(3) .
C16 N5 1.134(2) .
N5 Co1 2.0871(17) 2_546
N6 C17 1.145(3) .
C17 N7 1.307(3) .
N7 C18 1.301(3) .
C18 N8 1.142(2) .
N8 Co1 2.1269(18) 3_577
