#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:27:14 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/40/1554045.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_1554045
loop_
_publ_author_name
'Pal, Pampi'
'Konar, Saugata'
'Lama, Prem'
'Das, Kinsuk'
'Bauzá, Antonio'
'Frontera, Antonio'
'Mukhopadhyay, Subrata'
_publ_section_title
;
 On the Importance of Noncovalent Carbon-Bonding Interactions in the
 Stabilization of a 1D Co(II) Polymeric Chain as a Precursor of a Novel 2D
 Coordination Polymer.
;
_journal_issue                   27
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              6803
_journal_page_last               6811
_journal_paper_doi               10.1021/acs.jpcb.6b04046
_journal_volume                  120
_journal_year                    2016
_chemical_formula_moiety         'C14 H11 Co N9'
_chemical_formula_sum            'C14 H11 Co N9'
_chemical_formula_weight         364.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 117.760(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9366(10)
_cell_length_b                   8.8995(6)
_cell_length_c                   14.6385(10)
_cell_measurement_reflns_used    19169
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.6
_cell_volume                     1606.63(19)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19169
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0398
_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)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                2901
_reflns_number_total             3542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp6b04046_si_005.cif
_cod_data_source_block           kd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554045
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 0.74981(3) -0.10724(4) 0.54148(2) 0.03648(18) Uani 1 1 d .
C10 C 0.8999(3) -0.1424(5) 0.3867(3) 0.0743(11) Uani 1 1 d .
H10A H 0.9697 -0.1261 0.3905 0.112 Uiso 1 1 calc R
H10B H 0.8528 -0.1899 0.3223 0.112 Uiso 1 1 calc R
H10C H 0.9075 -0.2058 0.4428 0.112 Uiso 1 1 calc R
N5 N 0.5691(3) -0.2287(5) 0.2111(2) 0.1072(16) Uani 1 1 d .
N9 N 0.6666(2) -0.1948(3) 0.61846(18) 0.0504(6) Uani 1 1 d .
N3 N 0.8085(2) 0.0230(3) 0.45585(18) 0.0489(6) Uani 1 1 d .
N6 N 0.8764(2) -0.0278(3) 0.68315(19) 0.0584(7) Uani 1 1 d .
N1 N 0.6722(2) 0.1092(2) 0.5243(2) 0.0452(6) Uani 1 1 d .
N2 N 0.7723(2) 0.1708(3) 0.44260(18) 0.0485(6) Uani 1 1 d .
N4 N 0.6355(2) -0.1940(3) 0.39533(17) 0.0510(6) Uani 1 1 d .
C11 C 0.6097(2) -0.2124(4) 0.3101(2) 0.0512(8) Uani 1 1 d .
C12 C 0.9511(3) -0.0133(4) 0.7612(2) 0.0566(8) Uani 1 1 d .
N7 N 1.0335(3) -0.0105(4) 0.8524(2) 0.1012(14) Uani 1 1 d .
C13 C 0.9057(3) -0.3937(3) 0.6108(3) 0.0554(8) Uani 1 1 d .
C1 C 0.6087(3) 0.1488(4) 0.5676(3) 0.0564(8) Uani 1 1 d .
H1 H 0.5781 0.0728 0.5892 0.068 Uiso 1 1 calc R
C2 C 0.5874(3) 0.2939(4) 0.5812(3) 0.0698(10) Uani 1 1 d .
H2 H 0.5420 0.3169 0.6099 0.084 Uiso 1 1 calc R
C3 C 0.6349(3) 0.4054(4) 0.5512(4) 0.0712(11) Uani 1 1 d .
H3 H 0.6247 0.5056 0.5623 0.085 Uiso 1 1 calc R
C4 C 0.6968(3) 0.3686(3) 0.5051(3) 0.0594(9) Uani 1 1 d .
H4 H 0.7277 0.4430 0.4826 0.071 Uiso 1 1 calc R
C5 C 0.7127(2) 0.2192(3) 0.4924(2) 0.0459(7) Uani 1 1 d .
C9 C 0.8528(3) 0.0039(4) 0.3938(3) 0.0606(9) Uani 1 1 d .
C8 C 0.8458(4) 0.1386(5) 0.3409(3) 0.0699(10) Uani 1 1 d .
H5 H 0.8707 0.1539 0.2927 0.084 Uiso 1 1 calc R
C7 C 0.7968(3) 0.2412(4) 0.3721(3) 0.0654(9) Uani 1 1 d .
C6 C 0.7641(5) 0.4016(5) 0.3364(4) 0.1033(17) Uani 1 1 d .
H6A H 0.8117 0.4696 0.3889 0.155 Uiso 1 1 calc R
H6B H 0.6909 0.4181 0.3238 0.155 Uiso 1 1 calc R
H6C H 0.7691 0.4186 0.2740 0.155 Uiso 1 1 calc R
N8 N 0.8448(2) -0.3007(3) 0.5693(2) 0.0581(7) Uani 1 1 d .
C14 C 0.6258(3) -0.2286(4) 0.6667(2) 0.0520(7) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 N9 92.73(11) . .
N8 Co1 N6 85.49(11) . .
N9 Co1 N6 90.84(10) . .
N8 Co1 N4 90.38(11) . .
N9 Co1 N4 93.58(9) . .
N6 Co1 N4 174.09(10) . .
N8 Co1 N3 100.39(11) . .
N9 Co1 N3 166.83(10) . .
N6 Co1 N3 91.22(10) . .
N4 Co1 N3 85.36(9) . .
N8 Co1 N1 172.18(10) . .
N9 Co1 N1 91.25(10) . .
N6 Co1 N1 87.72(11) . .
N4 Co1 N1 96.09(10) . .
N3 Co1 N1 75.84(10) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 N5 C11 123.1(3) 4 .
C14 N9 Co1 172.5(3) . .
C9 N3 N2 106.3(3) . .
C9 N3 Co1 139.7(2) . .
N2 N3 Co1 112.53(16) . .
C12 N6 Co1 166.7(3) . .
C5 N1 C1 116.9(3) . .
C5 N1 Co1 115.4(2) . .
C1 N1 Co1 125.3(2) . .
C7 N2 N3 109.6(3) . .
C7 N2 C5 131.4(3) . .
N3 N2 C5 118.8(2) . .
C11 N4 Co1 149.3(2) . .
N4 C11 N5 173.3(3) . .
N6 C12 N7 174.0(4) . .
C13 N7 C12 122.8(3) 2_756 .
N8 C13 N7 172.3(4) . 2_746
N1 C1 C2 123.4(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 117.9(3) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
C4 C3 C2 119.8(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 118.6(3) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 123.3(3) . .
N1 C5 N2 114.2(3) . .
C4 C5 N2 122.6(3) . .
N3 C9 C8 109.5(3) . .
N3 C9 C10 121.5(3) . .
C8 C9 C10 129.1(3) . .
C7 C8 C9 108.0(3) . .
C7 C8 H5 126.0 . .
C9 C8 H5 126.0 . .
C8 C7 N2 106.7(3) . .
C8 C7 C6 130.0(4) . .
N2 C7 C6 123.1(4) . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C13 N8 Co1 161.6(3) . .
N9 C14 N5 173.0(3) . 4_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N8 2.093(3) .
Co1 N9 2.107(2) .
Co1 N6 2.123(3) .
Co1 N4 2.130(2) .
Co1 N3 2.131(2) .
Co1 N1 2.165(2) .
C10 C9 1.483(5) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
N5 C14 1.292(4) 4
N5 C11 1.295(4) .
N9 C14 1.135(4) .
N3 C9 1.326(4) .
N3 N2 1.389(4) .
N6 C12 1.139(4) .
N1 C5 1.319(4) .
N1 C1 1.354(4) .
N2 C7 1.379(4) .
N2 C5 1.405(4) .
N4 C11 1.137(3) .
C12 N7 1.293(4) .
N7 C13 1.290(4) 2_756
C13 N8 1.137(4) .
C13 N7 1.290(4) 2_746
C1 C2 1.361(5) .
C1 H1 0.9300 .
C2 C3 1.373(6) .
C2 H2 0.9300 .
C3 C4 1.360(6) .
C3 H3 0.9300 .
C4 C5 1.375(4) .
C4 H4 0.9300 .
C9 C8 1.405(5) .
C8 C7 1.342(6) .
C8 H5 0.9300 .
C7 C6 1.515(6) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C14 N5 1.292(4) 4_556
