#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:47:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179424 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/21/4332167.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_4332167
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 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                 101.6600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9540(6)
_cell_length_b                   11.4147(6)
_cell_length_c                   13.9354(7)
_cell_measurement_reflns_used    5538
_cell_measurement_temperature    293(2)
_cell_volume                     1706.48(16)
_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 0.895
_diffrn_measured_fraction_theta_max 0.895
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27877
_diffrn_reflns_theta_full        33.98
_diffrn_reflns_theta_max         33.98
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_correction_T_min  0.7481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0397
_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)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                3852
_reflns_number_total             6205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060044usup6.cif
_cod_data_source_block           7
_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               4332167
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 0.16195(2) 0.08324(2) 0.745855(15) 0.04302(10) Uani 1 1 d .
N1 N 0.24129(13) -0.07955(13) 0.80066(10) 0.0429(3) Uani 1 1 d .
N2 N 0.34659(12) 0.13199(13) 0.81630(9) 0.0411(3) Uani 1 1 d .
C1 C 0.18620(17) -0.18415(17) 0.79076(14) 0.0519(4) Uani 1 1 d .
H1 H 0.1012 -0.1884 0.7645 0.062 Uiso 1 1 calc R
C2 C 0.25180(19) -0.28763(18) 0.81850(15) 0.0587(5) Uani 1 1 d .
H2 H 0.2096 -0.3588 0.8105 0.070 Uiso 1 1 calc R
C3 C 0.37683(19) -0.28632(17) 0.85718(14) 0.0548(5) Uani 1 1 d .
C4 C 0.43819(17) -0.17511(16) 0.86883(12) 0.0474(4) Uani 1 1 d .
C5 C 0.56902(17) -0.15952(18) 0.90717(14) 0.0550(5) Uani 1 1 d .
H5 H 0.6183 -0.2250 0.9270 0.066 Uiso 1 1 calc R
C6 C 0.62208(17) -0.05333(19) 0.91517(14) 0.0545(5) Uani 1 1 d .
H6 H 0.7071 -0.0471 0.9406 0.065 Uiso 1 1 calc R
C7 C 0.55148(16) 0.05139(17) 0.88566(12) 0.0452(4) Uani 1 1 d .
C8 C 0.60408(15) 0.16537(18) 0.89273(12) 0.0511(4) Uani 1 1 d .
C9 C 0.52406(19) 0.25695(17) 0.86268(14) 0.0546(5) Uani 1 1 d .
H9 H 0.5548 0.3331 0.8672 0.066 Uiso 1 1 calc R
C10 C 0.39754(17) 0.23766(16) 0.82548(13) 0.0499(4) Uani 1 1 d .
H10 H 0.3465 0.3021 0.8062 0.060 Uiso 1 1 calc R
C11 C 0.42273(14) 0.03896(15) 0.84706(11) 0.0390(3) Uani 1 1 d .
C12 C 0.36553(15) -0.07525(15) 0.83912(12) 0.0403(4) Uani 1 1 d .
C13 C 0.4483(3) -0.39807(19) 0.8859(2) 0.0741(7) Uani 1 1 d .
H13A H 0.3926 -0.4637 0.8724 0.111 Uiso 1 1 calc R
H13B H 0.4848 -0.3961 0.9545 0.111 Uiso 1 1 calc R
H13C H 0.5129 -0.4056 0.8489 0.111 Uiso 1 1 calc R
C14 C 0.74166(18) 0.1849(2) 0.93051(16) 0.0688(6) Uani 1 1 d .
H14A H 0.7597 0.2671 0.9294 0.103 Uiso 1 1 calc R
H14B H 0.7882 0.1437 0.8897 0.103 Uiso 1 1 calc R
H14C H 0.7646 0.1562 0.9965 0.103 Uiso 1 1 calc R
N3 N 0.11840(16) 0.24438(18) 0.67496(13) 0.0663(5) Uani 1 1 d .
C15 C 0.08545(15) 0.29823(18) 0.60532(14) 0.0503(4) Uani 1 1 d .
N4 N 0.04038(18) 0.3679(2) 0.53391(13) 0.0781(6) Uani 1 1 d .
C16 C 0.07150(16) 0.36677(18) 0.44890(14) 0.0492(4) Uani 1 1 d .
N5 N 0.09166(15) 0.37621(16) 0.37126(12) 0.0547(4) Uani 1 1 d .
N6 N 0.24091(18) 0.0357(2) 0.61290(13) 0.0713(5) Uani 1 1 d .
C17 C 0.21188(16) 0.04855(17) 0.53020(13) 0.0469(4) Uani 1 1 d .
N7 N 0.18906(18) 0.07078(19) 0.43741(14) 0.0747(6) Uani 1 1 d .
C18 C 0.08856(17) 0.02948(19) 0.38112(14) 0.0541(4) Uani 1 1 d .
N8 N 0.00468(15) -0.00418(16) 0.32499(12) 0.0630(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
N8 Co1 N3 93.57(7) 3_556 .
N8 Co1 N5 93.21(7) 3_556 4_566
N3 Co1 N5 96.43(7) . 4_566
N8 Co1 N1 92.68(6) 3_556 .
N3 Co1 N1 166.71(6) . .
N5 Co1 N1 94.92(6) 4_566 .
N8 Co1 N2 169.24(6) 3_556 .
N3 Co1 N2 95.29(7) . .
N5 Co1 N2 91.86(6) 4_566 .
N1 Co1 N2 77.43(5) . .
N8 Co1 N6 87.23(7) 3_556 .
N3 Co1 N6 85.00(8) . .
N5 Co1 N6 178.47(7) 4_566 .
N1 Co1 N6 83.59(7) . .
N2 Co1 N6 87.46(6) . .
C1 N1 C12 118.01(15) . .
C1 N1 Co1 127.03(12) . .
C12 N1 Co1 114.46(11) . .
C10 N2 C11 117.36(15) . .
C10 N2 Co1 128.54(12) . .
C11 N2 Co1 113.79(11) . .
N1 C1 C2 122.18(18) . .
C3 C2 C1 121.24(19) . .
C2 C3 C4 117.71(17) . .
C2 C3 C13 121.4(2) . .
C4 C3 C13 120.9(2) . .
C12 C4 C3 117.50(17) . .
C12 C4 C5 118.22(18) . .
C3 C4 C5 124.27(17) . .
C6 C5 C4 121.80(17) . .
C5 C6 C7 121.96(17) . .
C11 C7 C8 118.64(16) . .
C11 C7 C6 117.63(17) . .
C8 C7 C6 123.73(16) . .
C9 C8 C7 116.84(16) . .
C9 C8 C14 121.65(19) . .
C7 C8 C14 121.50(18) . .
C8 C9 C10 121.17(18) . .
N2 C10 C9 123.17(17) . .
N2 C11 C7 122.79(17) . .
N2 C11 C12 116.83(14) . .
C7 C11 C12 120.38(15) . .
N1 C12 C4 123.35(16) . .
N1 C12 C11 116.63(14) . .
C4 C12 C11 120.01(16) . .
C15 N3 Co1 150.92(19) . .
N3 C15 N4 172.2(2) . .
C15 N4 C16 124.58(19) . .
N5 C16 N4 172.8(2) . .
C16 N5 Co1 167.08(16) . 4_565
C17 N6 Co1 136.14(18) . .
N6 C17 N7 173.8(2) . .
C17 N7 C18 120.02(19) . .
N8 C18 N7 174.1(2) . .
C18 N8 Co1 165.41(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 2.0958(16) 3_556
Co1 N3 2.0968(18) .
Co1 N5 2.0988(16) 4_566
Co1 N1 2.1268(14) .
Co1 N2 2.1358(13) .
Co1 N6 2.263(2) .
N1 C1 1.332(2) .
N1 C12 1.359(2) .
N2 C10 1.324(2) .
N2 C11 1.365(2) .
C1 C2 1.396(3) .
C2 C3 1.367(3) .
C3 C4 1.430(3) .
C3 C13 1.508(3) .
C4 C12 1.404(2) .
C4 C5 1.436(2) .
C5 C6 1.339(3) .
C6 C7 1.438(3) .
C7 C11 1.411(2) .
C7 C8 1.418(3) .
C8 C9 1.374(3) .
C8 C14 1.509(2) .
C9 C10 1.396(3) .
C11 C12 1.441(2) .
N3 C15 1.144(2) .
C15 N4 1.291(2) .
N4 C16 1.297(3) .
C16 N5 1.152(2) .
N5 Co1 2.0988(16) 4_565
N6 C17 1.141(2) .
C17 N7 1.292(2) .
N7 C18 1.304(2) .
C18 N8 1.146(2) .
N8 Co1 2.0958(16) 3_556
