#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/28/4342843.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_4342843
loop_
_publ_author_name
'Polunin, Ruslan A.'
'Burkovskaya, Nataliya P.'
'Satska, Juliya A.'
'Kolotilov, Sergey V.'
'Kiskin, Mikhail A.'
'Aleksandrov, Grigory G.'
'Cador, Olivier'
'Ouahab, Lahcène'
'Eremenko, Igor L.'
'Pavlishchuk, Vitaly V.'
_publ_section_title
;
 Solvent-Induced Change of Electronic Spectra and Magnetic Susceptibility
 of Co(II) Coordination Polymer with 2,4,6-Tris(4-pyridyl)-1,3,5-triazine.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5232
_journal_page_last               5238
_journal_paper_doi               10.1021/acs.inorgchem.5b00179
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C32 H42 Co N6 O6'
_chemical_formula_weight         665.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.784(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.826(5)
_cell_length_b                   19.696(4)
_cell_length_c                   7.4015(14)
_cell_measurement_reflns_used    1027
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      2.73
_cell_volume                     3325.4(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7729
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.8712
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0740P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                2155
_reflns_number_total             3386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00179_si_002.cif
_cod_data_source_block           Co(Piv)2(4ptz)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342843.cif.
;
_cod_original_cell_volume        3325.4(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4342843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.2500 0.2500 0.5000 0.0226(2) Uani 1 2 d S
N1 N 0.18424(13) 0.19966(16) 0.6027(4) 0.0244(7) Uani 1 1 d .
N2 N 0.0000 0.1274(2) 0.7500 0.0216(10) Uani 1 2 d S
N3 N 0.04703(13) 0.02314(15) 0.7253(4) 0.0236(7) Uani 1 1 d .
N4 N 0.0000 -0.2258(3) 0.7500 0.0374(13) Uani 1 2 d S
O1 O 0.31035(11) 0.17657(12) 0.6189(4) 0.0283(6) Uani 1 1 d .
O2 O 0.34896(13) 0.21541(16) 0.9114(4) 0.0414(8) Uani 1 1 d .
O3 O 0.21889(13) 0.18888(15) 0.2556(4) 0.0333(7) Uani 1 1 d .
C1 C 0.34539(17) 0.1726(2) 0.7849(6) 0.0271(9) Uani 1 1 d .
C2 C 0.38616(19) 0.1106(2) 0.8263(7) 0.0388(11) Uani 1 1 d .
C3 C 0.3469(2) 0.0479(2) 0.8129(9) 0.0586(15) Uani 1 1 d .
H3A H 0.3264 0.0505 0.9099 0.088 Uiso 1 1 calc R
H3B H 0.3711 0.0068 0.8323 0.088 Uiso 1 1 calc R
H3C H 0.3182 0.0463 0.6878 0.088 Uiso 1 1 calc R
C4 C 0.4174(2) 0.1050(2) 0.6731(8) 0.0502(13) Uani 1 1 d .
H4A H 0.3883 0.1016 0.5492 0.075 Uiso 1 1 calc R
H4B H 0.4423 0.0645 0.6956 0.075 Uiso 1 1 calc R
H4C H 0.4417 0.1454 0.6765 0.075 Uiso 1 1 calc R
C5 C 0.4312(3) 0.1157(3) 1.0188(8) 0.0744(18) Uani 1 1 d .
H5A H 0.4110 0.1191 1.1166 0.112 Uiso 1 1 calc R
H5B H 0.4555 0.1561 1.0228 0.112 Uiso 1 1 calc R
H5C H 0.4561 0.0751 1.0411 0.112 Uiso 1 1 calc R
C6 C 0.2461(2) 0.1418(2) 0.1597(7) 0.0414(11) Uani 1 1 d .
H6A H 0.2876 0.1354 0.2337 0.050 Uiso 1 1 calc R
H6B H 0.2454 0.1606 0.0351 0.050 Uiso 1 1 calc R
C7 C 0.2157(2) 0.0749(2) 0.1330(7) 0.0476(12) Uani 1 1 d .
H7A H 0.2355 0.0438 0.0680 0.071 Uiso 1 1 calc R
H7B H 0.1749 0.0810 0.0572 0.071 Uiso 1 1 calc R
H7C H 0.2167 0.0560 0.2564 0.071 Uiso 1 1 calc R
C8 C 0.18266(17) 0.13148(19) 0.6001(6) 0.0259(9) Uani 1 1 d .
H8A H 0.2132 0.1077 0.5686 0.031 Uiso 1 1 calc R
C9 C 0.13873(16) 0.09433(19) 0.6409(5) 0.0253(9) Uani 1 1 d .
H9A H 0.1390 0.0461 0.6360 0.030 Uiso 1 1 calc R
C10 C 0.09407(15) 0.12866(18) 0.6894(5) 0.0222(8) Uani 1 1 d .
C11 C 0.09639(16) 0.1991(2) 0.6978(6) 0.0267(9) Uani 1 1 d .
H11A H 0.0673 0.2241 0.7340 0.032 Uiso 1 1 calc R
C12 C 0.14185(17) 0.23214(19) 0.6526(6) 0.0274(9) Uani 1 1 d .
H12A H 0.1429 0.2803 0.6573 0.033 Uiso 1 1 calc R
C13 C 0.04405(16) 0.09151(18) 0.7236(5) 0.0212(8) Uani 1 1 d .
C14 C 0.0000 -0.0081(3) 0.7500 0.0192(11) Uani 1 2 d S
C15 C 0.0000 -0.0833(3) 0.7500 0.0220(11) Uani 1 2 d S
C16 C -0.04460(17) -0.11984(19) 0.7924(5) 0.0270(9) Uani 1 1 d .
H16A H -0.0762 -0.0970 0.8206 0.032 Uiso 1 1 calc R
C17 C -0.04195(19) -0.1902(2) 0.7926(6) 0.0340(10) Uani 1 1 d .
H17A H -0.0720 -0.2146 0.8253 0.041 Uiso 1 1 calc R
H3D H 0.193(2) 0.218(3) 0.177(8) 0.064(17) Uiso 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'
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
O1 Co1 O1 180.0 . 7_556
O1 Co1 O3 89.69(11) . .
O1 Co1 O3 90.31(11) 7_556 .
O1 Co1 O3 90.31(11) . 7_556
O1 Co1 O3 89.69(11) 7_556 7_556
O3 Co1 O3 180.00(13) . 7_556
O1 Co1 N1 89.13(11) . 7_556
O1 Co1 N1 90.87(11) 7_556 7_556
O3 Co1 N1 94.04(12) . 7_556
O3 Co1 N1 85.95(12) 7_556 7_556
O1 Co1 N1 90.87(11) . .
O1 Co1 N1 89.13(11) 7_556 .
O3 Co1 N1 85.96(12) . .
O3 Co1 N1 94.04(12) 7_556 .
N1 Co1 N1 179.998(1) 7_556 .
C12 N1 C8 117.6(3) . .
C12 N1 Co1 124.0(2) . .
C8 N1 Co1 118.2(2) . .
C13 N2 C13 115.6(4) 2_556 .
C14 N3 C13 114.6(3) . .
C17 N4 C17 116.5(5) 2_556 .
C1 O1 Co1 129.9(3) . .
C6 O3 Co1 133.9(3) . .
O2 C1 O1 124.6(4) . .
O2 C1 C2 119.1(4) . .
O1 C1 C2 116.3(4) . .
C5 C2 C4 109.7(4) . .
C5 C2 C3 111.4(4) . .
C4 C2 C3 108.2(4) . .
C5 C2 C1 111.7(4) . .
C4 C2 C1 108.9(4) . .
C3 C2 C1 106.8(3) . .
O3 C6 C7 111.4(3) . .
N1 C8 C9 123.1(3) . .
C8 C9 C10 118.9(3) . .
C11 C10 C9 118.2(3) . .
C11 C10 C13 120.6(3) . .
C9 C10 C13 121.1(3) . .
C12 C11 C10 118.9(3) . .
N1 C12 C11 123.3(3) . .
N2 C13 N3 124.9(3) . .
N2 C13 C10 118.2(3) . .
N3 C13 C10 116.9(3) . .
N3 C14 N3 125.2(5) 2_556 .
N3 C14 C15 117.4(2) 2_556 .
N3 C14 C15 117.4(2) . .
C16 C15 C16 117.8(5) 2_556 .
C16 C15 C14 121.1(2) 2_556 .
C16 C15 C14 121.1(2) . .
C17 C16 C15 118.6(4) . .
N4 C17 C16 124.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.050(3) .
Co1 O1 2.050(3) 7_556
Co1 O3 2.120(3) .
Co1 O3 2.120(3) 7_556
Co1 N1 2.169(3) 7_556
Co1 N1 2.169(3) .
N1 C12 1.335(5) .
N1 C8 1.343(5) .
N2 C13 1.326(4) 2_556
N2 C13 1.326(4) .
N3 C14 1.336(4) .
N3 C13 1.348(4) .
N4 C17 1.331(5) 2_556
N4 C17 1.331(5) .
O1 C1 1.273(5) .
O2 C1 1.245(5) .
O3 C6 1.433(5) .
C1 C2 1.535(6) .
C2 C5 1.519(7) .
C2 C4 1.529(7) .
C2 C3 1.535(6) .
C6 C7 1.488(6) .
C8 C9 1.380(5) .
C9 C10 1.393(5) .
C10 C11 1.388(5) .
C10 C13 1.481(5) .
C11 C12 1.386(5) .
C14 N3 1.336(4) 2_556
C14 C15 1.482(7) .
C15 C16 1.392(5) 2_556
C15 C16 1.392(5) .
C16 C17 1.388(5) .
