#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:47:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179424 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/21/4332163.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_4332163
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            'C16 H8 Co N8'
_chemical_formula_weight         371.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.257(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1071(8)
_cell_length_b                   10.9569(9)
_cell_length_c                   14.1281(11)
_cell_measurement_reflns_used    6883
_cell_measurement_temperature    293(2)
_cell_volume                     1534.5(2)
_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 0.999
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43426
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0293
_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)+(0.0464P)²+0.2247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                3073
_reflns_number_total             4019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060044usup2.cif
_cod_data_source_block           3
_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)/c
_cod_database_code               4332163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.15942(2) 0.11654(2) 0.738092(13) 0.04358(9) Uani 1 1 d .
N1 N 0.26159(13) -0.04778(13) 0.79037(9) 0.0448(3) Uani 1 1 d .
N2 N 0.34789(13) 0.18360(13) 0.81284(9) 0.0445(3) Uani 1 1 d .
C1 C 0.21768(19) -0.16143(18) 0.77786(13) 0.0556(4) Uani 1 1 d .
H1 H 0.1288 -0.1747 0.7470 0.067 Uiso 1 1 calc R
C2 C 0.2988(2) -0.26238(19) 0.80887(15) 0.0648(5) Uani 1 1 d .
H2 H 0.2642 -0.3410 0.7986 0.078 Uiso 1 1 calc R
C3 C 0.4288(2) -0.24481(19) 0.85424(14) 0.0637(5) Uani 1 1 d .
H3 H 0.4836 -0.3114 0.8757 0.076 Uiso 1 1 calc R
C4 C 0.47968(18) -0.12627(17) 0.86855(12) 0.0526(4) Uani 1 1 d .
C5 C 0.6143(2) -0.0980(2) 0.91635(14) 0.0632(5) Uani 1 1 d .
H5 H 0.6737 -0.1612 0.9387 0.076 Uiso 1 1 calc R
C6 C 0.65670(18) 0.0177(2) 0.92961(13) 0.0648(5) Uani 1 1 d .
H6 H 0.7448 0.0330 0.9611 0.078 Uiso 1 1 calc R
C7 C 0.56986(17) 0.11815(18) 0.89652(12) 0.0529(4) Uani 1 1 d .
C8 C 0.6061(2) 0.2417(2) 0.91074(13) 0.0650(5) Uani 1 1 d .
H8 H 0.6925 0.2625 0.9429 0.078 Uiso 1 1 calc R
C9 C 0.5159(2) 0.3304(2) 0.87786(15) 0.0687(6) Uani 1 1 d .
H9 H 0.5393 0.4121 0.8883 0.082 Uiso 1 1 calc R
C10 C 0.3868(2) 0.29823(18) 0.82795(12) 0.0560(4) Uani 1 1 d .
H10 H 0.3262 0.3601 0.8045 0.067 Uiso 1 1 calc R
C11 C 0.43764(16) 0.09384(16) 0.84758(10) 0.0440(4) Uani 1 1 d .
C12 C 0.39219(15) -0.02979(16) 0.83500(10) 0.0429(4) Uani 1 1 d .
N3 N 0.09062(16) 0.28461(16) 0.66926(10) 0.0616(4) Uani 1 1 d .
C13 C 0.04308(17) 0.31142(17) 0.59140(12) 0.0518(4) Uani 1 1 d .
N4 N -0.02296(17) 0.3412(2) 0.50628(11) 0.0785(6) Uani 1 1 d .
C14 C 0.03479(16) 0.34705(18) 0.43159(12) 0.0491(4) Uani 1 1 d .
N5 N 0.07355(15) 0.35439(15) 0.36076(10) 0.0533(4) Uani 1 1 d .
N6 N 0.25010(17) 0.08615(17) 0.60974(11) 0.0616(4) Uani 1 1 d .
C15 C 0.23087(15) 0.05293(15) 0.53236(11) 0.0440(4) Uani 1 1 d .
N7 N 0.22466(16) 0.0123(2) 0.44552(12) 0.0791(6) Uani 1 1 d .
C16 C 0.10831(17) -0.00619(18) 0.38941(12) 0.0527(4) Uani 1 1 d .
N8 N 0.01426(16) -0.02814(17) 0.33328(11) 0.0632(4) 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
N8 Co1 N5 91.43(6) 3_556 4_566
N8 Co1 N2 172.53(6) 3_556 .
N5 Co1 N2 90.70(5) 4_566 .
N8 Co1 N1 94.61(6) 3_556 .
N5 Co1 N1 95.28(6) 4_566 .
N2 Co1 N1 78.06(5) . .
N8 Co1 N3 90.67(7) 3_556 .
N5 Co1 N3 95.42(6) 4_566 .
N2 Co1 N3 96.26(6) . .
N1 Co1 N3 167.95(5) . .
N8 Co1 N6 88.74(6) 3_556 .
N5 Co1 N6 179.82(6) 4_566 .
N2 Co1 N6 89.13(5) . .
N1 Co1 N6 84.65(6) . .
N3 Co1 N6 84.64(6) . .
C1 N1 C12 117.90(15) . .
C1 N1 Co1 128.40(12) . .
C12 N1 Co1 113.45(11) . .
C10 N2 C11 118.14(15) . .
C10 N2 Co1 128.32(13) . .
C11 N2 Co1 113.53(11) . .
N1 C1 C2 122.89(18) . .
C3 C2 C1 119.40(19) . .
C2 C3 C4 119.66(19) . .
C3 C4 C12 117.55(17) . .
C3 C4 C5 124.00(18) . .
C12 C4 C5 118.45(18) . .
C6 C5 C4 121.31(18) . .
C5 C6 C7 121.63(17) . .
C11 C7 C8 116.68(18) . .
C11 C7 C6 118.66(17) . .
C8 C7 C6 124.65(17) . .
C9 C8 C7 120.21(18) . .
C8 C9 C10 119.5(2) . .
N2 C10 C9 122.6(2) . .
N2 C11 C7 122.87(17) . .
N2 C11 C12 117.63(14) . .
C7 C11 C12 119.49(16) . .
N1 C12 C4 122.59(16) . .
N1 C12 C11 116.96(15) . .
C4 C12 C11 120.45(15) . .
C13 N3 Co1 134.01(16) . .
N3 C13 N4 173.89(18) . .
C13 N4 C14 122.14(15) . .
N5 C14 N4 173.45(18) . .
C14 N5 Co1 173.56(16) . 4_565
C15 N6 Co1 145.05(15) . .
N6 C15 N7 172.94(18) . .
C15 N7 C16 120.15(16) . .
N8 C16 N7 172.34(19) . .
C16 N8 Co1 160.90(17) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N8 2.0845(15) 3_556
Co1 N5 2.1085(14) 4_566
Co1 N2 2.1209(13) .
Co1 N1 2.1344(14) .
Co1 N3 2.1346(16) .
Co1 N6 2.2109(16) .
N1 C1 1.322(2) .
N1 C12 1.3616(19) .
N2 C10 1.321(2) .
N2 C11 1.363(2) .
C1 C2 1.396(3) .
C2 C3 1.358(3) .
C3 C4 1.397(3) .
C4 C12 1.400(2) .
C4 C5 1.430(3) .
C5 C6 1.339(3) .
C6 C7 1.428(3) .
C7 C11 1.405(2) .
C7 C8 1.407(3) .
C8 C9 1.351(3) .
C9 C10 1.402(3) .
C11 C12 1.430(2) .
N3 C13 1.149(2) .
C13 N4 1.298(2) .
N4 C14 1.303(2) .
C14 N5 1.146(2) .
N5 Co1 2.1085(14) 4_565
N6 C15 1.132(2) .
C15 N7 1.295(2) .
N7 C16 1.299(2) .
C16 N8 1.138(2) .
N8 Co1 2.0845(15) 3_556
