#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/41/7114186.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_7114186
loop_
_publ_author_name
'Marshall, Shireen R.'
'Incarvito, Christopher D.'
'Shum, William W.'
'Rheingold, Arnold L.'
'Miller, Joel S.'
_publ_section_title
;
 Novel coordination of dicyanamide, [N(CN)2]???: preferential binding of
 the amide nitrogen
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              3006
_journal_paper_doi               10.1039/b208872j
_journal_year                    2002
_chemical_formula_sum            'C16 H12 Co N14'
_chemical_formula_weight         459.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.338(2)
_cell_angle_beta                 108.909(2)
_cell_angle_gamma                94.916(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1616(10)
_cell_length_b                   7.6838(10)
_cell_length_c                   9.1417(12)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      3.03
_cell_volume                     467.66(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5310
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             233
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                2061
_reflns_number_total             2140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208872j.txt
_cod_data_source_block           CoH2biim(N(CN)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 0.5000 1.0000 0.01720(14) Uani 1 2 d S
N1 N 0.31715(18) 0.36598(17) 0.77116(14) 0.0192(3) Uani 1 1 d .
N2 N 0.2025(2) 0.37872(18) 0.51918(16) 0.0218(3) Uani 1 1 d D
H2 H 0.192(3) 0.412(3) 0.460(3) 0.020(6) Uiso 1 1 d D
N3 N 0.46983(19) 0.30624(16) 1.14040(14) 0.0197(3) Uani 1 1 d .
N4 N 0.4328(2) 0.76972(18) 0.62522(16) 0.0235(3) Uani 1 1 d D
H4 H 0.369(3) 0.744(3) 0.527(3) 0.035(6) Uiso 1 1 d D
N5 N 0.24550(19) 0.61807(17) 1.03267(14) 0.0219(3) Uani 1 1 d .
N6 N 0.0546(2) 0.7763(2) 0.82469(17) 0.0320(3) Uani 1 1 d .
N7 N 0.2269(2) 0.6422(2) 1.29905(16) 0.0276(3) Uani 1 1 d .
C1 C 0.2081(2) 0.2060(2) 0.69261(18) 0.0229(3) Uani 1 1 d .
H1A H 0.1862 0.1066 0.7399 0.028 Uiso 1 1 calc R
C2 C 0.1362(3) 0.2122(2) 0.53595(19) 0.0265(4) Uani 1 1 d .
H2A H 0.0562 0.1197 0.4549 0.032 Uiso 1 1 calc R
C3 C 0.3114(2) 0.4667(2) 0.66257(17) 0.0187(3) Uani 1 1 d .
C4 C 0.4210(2) 0.64133(19) 0.71039(16) 0.0187(3) Uani 1 1 d .
C5 C 0.3838(2) 0.1365(2) 1.12910(19) 0.0237(3) Uani 1 1 d .
H5A H 0.2970 0.0641 1.0355 0.028 Uiso 1 1 calc R
C6 C 0.4433(3) 0.0880(2) 1.2744(2) 0.0275(4) Uani 1 1 d .
H6A H 0.4059 -0.0224 1.3005 0.033 Uiso 1 1 calc R
C7 C 0.1369(2) 0.7048(2) 0.92549(17) 0.0220(3) Uani 1 1 d .
C8 C 0.2269(2) 0.63495(19) 1.17199(18) 0.0211(3) 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
N3 Co1 N3 180.0 . 2_667
N3 Co1 N1 101.21(5) . .
N3 Co1 N1 78.79(5) 2_667 .
N3 Co1 N1 78.79(5) . 2_667
N3 Co1 N1 101.21(5) 2_667 2_667
N1 Co1 N1 180.0 . 2_667
N3 Co1 N5 88.74(5) . 2_667
N3 Co1 N5 91.26(5) 2_667 2_667
N1 Co1 N5 89.29(5) . 2_667
N1 Co1 N5 90.71(5) 2_667 2_667
N3 Co1 N5 91.26(5) . .
N3 Co1 N5 88.74(5) 2_667 .
N1 Co1 N5 90.71(5) . .
N1 Co1 N5 89.29(5) 2_667 .
N5 Co1 N5 180.000(1) 2_667 .
C3 N1 C1 106.07(12) . .
C3 N1 Co1 111.54(9) . .
C1 N1 Co1 142.29(10) . .
H2 N2 C3 122(2) . .
H2 N2 C2 130(2) . .
C3 N2 C2 107.61(13) . .
C4 N3 C5 106.29(12) 2_667 .
C4 N3 Co1 111.98(10) 2_667 .
C5 N3 Co1 141.56(10) . .
H4 N4 C4 116.3(15) . .
H4 N4 C6 136.4(16) . 2_667
C4 N4 C6 107.30(14) . 2_667
C8 N5 C7 119.27(13) . .
C8 N5 Co1 118.72(10) . .
C7 N5 Co1 120.47(10) . .
C2 C1 N1 109.31(14) . .
C1 C2 N2 106.12(14) . .
N1 C3 N2 110.89(13) . .
N1 C3 C4 118.58(12) . .
N2 C3 C4 130.50(13) . .
N3 C4 N4 111.05(13) 2_667 .
N3 C4 C3 119.02(12) 2_667 .
N4 C4 C3 129.93(13) . .
C6 C5 N3 108.99(14) . .
C5 C6 N4 106.37(14) . 2_667
N6 C7 N5 173.51(16) . .
N7 C8 N5 173.45(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.1268(12) .
Co1 N3 2.1268(12) 2_667
Co1 N1 2.1435(12) .
Co1 N1 2.1435(12) 2_667
Co1 N5 2.1912(13) 2_667
Co1 N5 2.1912(13) .
N1 C3 1.3269(18) .
N1 C1 1.3720(19) .
N2 H2 0.62(2) .
N2 C3 1.343(2) .
N2 C2 1.371(2) .
N3 C4 1.3224(19) 2_667
N3 C5 1.370(2) .
N4 H4 0.85(2) .
N4 C4 1.3459(19) .
N4 C6 1.369(2) 2_667
N5 C8 1.3143(19) .
N5 C7 1.3307(18) .
N6 C7 1.154(2) .
N7 C8 1.156(2) .
C1 C2 1.364(2) .
C3 C4 1.434(2) .
C4 N3 1.3224(19) 2_667
C5 C6 1.368(2) .
C6 N4 1.369(2) 2_667
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139184926
