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.
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.; Inorganic chemistry 54 (2015) 5232–5238; doi:10.1021/acs.inorgchem.5b00179

data_4342843
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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