#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:25:06 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060147.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_7060147
loop_
_publ_author_name
'Aldoshin, Sergey'
'Ivakhnenko, Eugeny'
'Shilov, Gennadii'
'Tkachev, Valerii'
'Utenyshev, Andrei'
'Palii, Andreii'
'Dorovatovskii, Pavel'
'Kovalenko, Anastasiia'
'Morgunov, Roman'
'Metelitsa, Anatoly'
'Minkin, Vladimir'
_publ_section_title
;
 Synthesis, crystal molecular structure, and magnetic characteristics of
 coordination polymers formed by Co(ii) diketonates with pentaheterocyclic
 triphenodioxazines
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              304
_journal_page_last               313
_journal_paper_doi               10.1039/D0NJ05279E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C114 H114 Cl4 Co N8 O12'
_chemical_formula_weight         1988.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   20.251(4)
_cell_length_b                   6.5960(13)
_cell_length_c                   18.852(4)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.981
_cell_measurement_theta_min      1.122
_cell_volume                     2517.7(9)
_computing_cell_refinement       'bruker XSCANS'
_computing_data_collection       'bruker XSCANS'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'BRUKER SHELXTL'
_computing_structure_solution    'BRUKER SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79272
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32055
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.88
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1047
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0991P)²+0.9016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                4387
_reflns_number_total             5738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj05279e5.cif
_cod_data_source_block           098
_cod_depositor_comments
'Adding full bibliography for 7060147--7060150.cif.'
_cod_database_code               7060147
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.0588(3) Uani 0.50 2 d SP . .
Cl1 Cl 0.22973(3) 0.05113(9) 0.40386(3) 0.05041(19) Uani 1 1 d . . .
O1 O 0.70543(6) 0.0344(2) 0.31948(6) 0.0354(3) Uani 1 1 d . . .
O2 O 0.45186(6) 0.0378(2) 0.21090(7) 0.0373(3) Uani 1 1 d . . .
O3 O 0.57075(13) 0.2096(4) 0.49565(15) 0.0423(6) Uani 0.50 1 d P . .
O4 O 0.43339(14) 0.2167(4) 0.51727(15) 0.0438(6) Uani 0.50 1 d P . .
N1 N 0.68115(8) 0.0464(2) 0.17129(8) 0.0338(3) Uani 1 1 d . . .
N2 N 0.47709(8) 0.0343(2) 0.36033(9) 0.0387(4) Uani 1 1 d . . .
C31 C 0.6249(2) 0.5214(7) 0.4854(2) 0.0465(10) Uani 0.50 1 d P A 2
H31A H 0.6474 0.5302 0.5318 0.070 Uiso 0.50 1 calc PR A 2
H31B H 0.6139 0.6581 0.4686 0.070 Uiso 0.50 1 calc PR A 2
H31C H 0.6541 0.4555 0.4515 0.070 Uiso 0.50 1 calc PR A 2
C29 C 0.5627(2) 0.3996(6) 0.49203(18) 0.0385(8) Uani 0.50 1 d P A 2
C28 C 0.5000 0.5000 0.5000 0.0449(7) Uani 1 2 d S . .
H28 H 0.5000 0.6370 0.5000 0.054 Uiso 0.50 1 d P . .
C27 C 0.4417 0.4050 0.5100 0.039 Uani 0.50 1 d P A 1
C30 C 0.3800 0.5335 0.5163 0.052 Uani 0.50 1 d P A 1
H30A H 0.3572 0.5410 0.4700 0.078 Uiso 0.50 1 calc PR A 1
H30B H 0.3923 0.6704 0.5318 0.078 Uiso 0.50 1 calc PR A 1
H30C H 0.3507 0.4723 0.5510 0.078 Uiso 0.50 1 calc PR A 1
C14 C 0.41335(10) 0.0378(3) 0.33114(11) 0.0380(4) Uani 1 1 d . . .
C15 C 0.35905(10) 0.0404(3) 0.37605(11) 0.0403(4) Uani 1 1 d . . .
H15 H 0.3656 0.0394 0.4261 0.048 Uiso 1 1 calc R . .
C16 C 0.29629(10) 0.0445(3) 0.34717(12) 0.0421(5) Uani 1 1 d . . .
C17 C 0.28392(10) 0.0446(3) 0.27430(12) 0.0413(4) Uani 1 1 d . . .
H17 H 0.2400 0.0466 0.2558 0.050 Uiso 1 1 calc R . .
C18 C 0.33739(10) 0.0417(3) 0.22926(11) 0.0399(4) Uani 1 1 d . . .
H18 H 0.3304 0.0415 0.1793 0.048 Uiso 1 1 calc R . .
C13 C 0.40081(10) 0.0389(3) 0.25785(11) 0.0372(4) Uani 1 1 d . . .
C4 C 0.51514(9) 0.0386(3) 0.23777(10) 0.0342(4) Uani 1 1 d . A .
C3 C 0.56489(9) 0.0416(3) 0.19139(10) 0.0350(4) Uani 1 1 d . . .
H3 H 0.5552 0.0438 0.1419 0.042 Uiso 1 1 calc R A .
C2 C 0.63234(9) 0.0417(3) 0.21617(9) 0.0329(4) Uani 1 1 d . A .
C8 C 0.74504(9) 0.0436(3) 0.20036(9) 0.0336(4) Uani 1 1 d . A .
C9 C 0.79865(9) 0.0464(3) 0.15496(10) 0.0358(4) Uani 1 1 d . . .
H9 H 0.7908 0.0539 0.1052 0.043 Uiso 1 1 calc R A .
C10 C 0.86326(9) 0.0384(3) 0.18116(10) 0.0363(4) Uani 1 1 d . A .
C19 C 0.92202(10) 0.0471(3) 0.13078(10) 0.0401(4) Uani 1 1 d . . .
C20 C 0.91136(12) -0.0996(5) 0.06895(13) 0.0630(7) Uani 1 1 d . A .
H20A H 0.9082 -0.2384 0.0872 0.095 Uiso 1 1 calc R . .
H20B H 0.9486 -0.0900 0.0367 0.095 Uiso 1 1 calc R . .
H20C H 0.8704 -0.0646 0.0433 0.095 Uiso 1 1 calc R . .
C22 C 0.98764(11) -0.0042(4) 0.16778(12) 0.0496(5) Uani 1 1 d . A .
H22A H 0.9975 0.0976 0.2044 0.074 Uiso 1 1 calc R . .
H22B H 1.0229 -0.0047 0.1329 0.074 Uiso 1 1 calc R . .
H22C H 0.9846 -0.1383 0.1898 0.074 Uiso 1 1 calc R . .
C21 C 0.92697(10) 0.2630(4) 0.10129(12) 0.0506(5) Uani 1 1 d . A .
H21A H 0.8856 0.2982 0.0763 0.076 Uiso 1 1 calc R . .
H21B H 0.9636 0.2705 0.0682 0.076 Uiso 1 1 calc R . .
H21C H 0.9348 0.3583 0.1404 0.076 Uiso 1 1 calc R . .
C11 C 0.87285(10) 0.0278(3) 0.25488(10) 0.0377(4) Uani 1 1 d . . .
H11 H 0.9168 0.0217 0.2732 0.045 Uiso 1 1 calc R A .
C12 C 0.82118(10) 0.0257(3) 0.30284(10) 0.0352(4) Uani 1 1 d . A .
C23 C 0.83298(10) 0.0101(3) 0.38337(10) 0.0389(4) Uani 1 1 d . . .
C25 C 0.90671(11) -0.0047(4) 0.40234(11) 0.0501(5) Uani 1 1 d . A .
H25A H 0.9254 -0.1253 0.3799 0.075 Uiso 1 1 calc R . .
H25B H 0.9125 -0.0148 0.4540 0.075 Uiso 1 1 calc R . .
H25C H 0.9294 0.1166 0.3853 0.075 Uiso 1 1 calc R . .
C26 C 0.80533(11) 0.1985(3) 0.42045(10) 0.0431(5) Uani 1 1 d . A .
H26A H 0.8268 0.3202 0.4020 0.065 Uiso 1 1 calc R . .
H26B H 0.8140 0.1883 0.4717 0.065 Uiso 1 1 calc R . .
H26C H 0.7576 0.2069 0.4113 0.065 Uiso 1 1 calc R . .
C24 C 0.79995(11) -0.1843(3) 0.41109(10) 0.0457(5) Uani 1 1 d . A .
H24A H 0.7519 -0.1736 0.4046 0.069 Uiso 1 1 calc R . .
H24B H 0.8109 -0.2013 0.4616 0.069 Uiso 1 1 calc R . .
H24C H 0.8160 -0.3017 0.3846 0.069 Uiso 1 1 calc R . .
C7 C 0.75758(9) 0.0353(3) 0.27349(9) 0.0330(4) Uani 1 1 d . . .
C1 C 0.64234(9) 0.0366(3) 0.29290(10) 0.0334(4) Uani 1 1 d . . .
C6 C 0.59281(10) 0.0334(3) 0.33942(10) 0.0357(4) Uani 1 1 d . A .
H6 H 0.6026 0.0297 0.3889 0.043 Uiso 1 1 calc R . .
C5 C 0.52555(10) 0.0353(3) 0.31481(10) 0.0361(4) 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 0.0047 0.0021 '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'
Cl Cl 0.1748 0.1985 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3523 1.1772 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 '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
_geom_angle_publ_flag
O3 Co1 O3 180.0 . 3_656 ?
O3 Co1 O4 89.92(12) . . ?
O3 Co1 O4 90.08(12) 3_656 . ?
O3 Co1 O4 90.08(12) . 3_656 ?
O3 Co1 O4 89.92(12) 3_656 3_656 ?
O4 Co1 O4 179.999(1) . 3_656 ?
O3 Co1 N1 63.94(8) . . ?
O3 Co1 N1 116.06(8) 3_656 . ?
O4 Co1 N1 117.57(9) . . ?
O4 Co1 N1 62.43(8) 3_656 . ?
C1 O1 C7 119.51(14) . . ?
C4 O2 C13 118.19(15) . . ?
C29 O3 Co1 126.7(3) . . ?
C27 O4 Co1 126.50(18) . . ?
C2 N1 C8 116.76(15) . . ?
C2 N1 Co1 18.47(10) . . ?
C8 N1 Co1 98.30(10) . . ?
C5 N2 C14 116.06(17) . . ?
O3 C29 C28 124.2(3) . . ?
O3 C29 C31 115.3(4) . . ?
C28 C29 C31 120.3(3) . . ?
C27 C28 C27 180.0 3_666 . ?
C27 C28 C29 125.01(16) 3_666 3_666 ?
C27 C28 C29 54.99(16) . 3_666 ?
C27 C28 C29 54.99(16) 3_666 . ?
C27 C28 C29 125.02(16) . . ?
C29 C28 C29 179.998(1) 3_666 . ?
O4 C27 C28 126.20(12) . . ?
O4 C27 C30 115.45(12) . . ?
C28 C27 C30 118.3 . . ?
N2 C14 C13 122.57(18) . . ?
N2 C14 C15 119.58(18) . . ?
C13 C14 C15 117.85(19) . . ?
C16 C15 C14 119.5(2) . . ?
C15 C16 C17 122.58(19) . . ?
C15 C16 Cl1 118.69(17) . . ?
C17 C16 Cl1 118.73(16) . . ?
C18 C17 C16 118.44(19) . . ?
C13 C18 C17 119.4(2) . . ?
O2 C13 C18 116.99(18) . . ?
O2 C13 C14 120.77(18) . . ?
C18 C13 C14 122.24(18) . . ?
C3 C4 O2 117.81(17) . . ?
C3 C4 C5 123.34(18) . . ?
O2 C4 C5 118.85(17) . . ?
C4 C3 C2 120.53(17) . . ?
N1 C2 C3 120.91(16) . . ?
N1 C2 C1 123.25(17) . . ?
C3 C2 C1 115.84(17) . . ?
C9 C8 N1 119.04(16) . . ?
C9 C8 C7 118.49(17) . . ?
N1 C8 C7 122.47(17) . . ?
C10 C9 C8 121.29(17) . . ?
C9 C10 C11 117.73(17) . . ?
C9 C10 C19 120.88(16) . . ?
C11 C10 C19 121.37(17) . . ?
C20 C19 C22 108.49(19) . . ?
C20 C19 C21 108.7(2) . . ?
C22 C19 C21 108.00(17) . . ?
C20 C19 C10 110.39(16) . . ?
C22 C19 C10 112.75(16) . . ?
C21 C19 C10 108.38(17) . . ?
C12 C11 C10 123.49(18) . . ?
C7 C12 C11 116.18(16) . . ?
C7 C12 C23 121.34(17) . . ?
C11 C12 C23 122.48(17) . . ?
C25 C23 C12 111.52(17) . . ?
C25 C23 C26 107.92(17) . . ?
C12 C23 C26 110.17(15) . . ?
C25 C23 C24 107.17(17) . . ?
C12 C23 C24 109.30(16) . . ?
C26 C23 C24 110.72(18) . . ?
O1 C7 C12 117.61(15) . . ?
O1 C7 C8 119.57(16) . . ?
C12 C7 C8 122.81(17) . . ?
C6 C1 O1 117.76(16) . . ?
C6 C1 C2 123.83(17) . . ?
O1 C1 C2 118.42(16) . . ?
C1 C6 C5 120.39(17) . . ?
N2 C5 C6 120.40(18) . . ?
N2 C5 C4 123.54(18) . . ?
C6 C5 C4 116.06(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.994(3) . ?
Co1 O3 1.994(3) 3_656 ?
Co1 O4 1.997(3) . ?
Co1 O4 1.997(3) 3_656 ?
Co1 N1 7.270(3) . ?
Cl1 C16 1.737(2) . ?
O1 C1 1.363(2) . ?
O1 C7 1.380(2) . ?
O2 C4 1.369(2) . ?
O2 C13 1.374(2) . ?
O3 C29 1.265(5) . ?
O4 C27 1.261(3) . ?
N1 C2 1.314(2) . ?
N1 C8 1.395(2) . ?
N2 C5 1.316(2) . ?
N2 C14 1.393(3) . ?
C31 C29 1.502(6) . ?
C29 C28 1.443(4) . ?
C28 C27 1.3527 3_666 ?
C28 C27 1.3527 . ?
C28 C29 1.443(4) 3_666 ?
C27 C30 1.5166 . ?
C14 C13 1.400(3) . ?
C14 C15 1.401(3) . ?
C15 C16 1.373(3) . ?
C16 C17 1.391(3) . ?
C17 C18 1.389(3) . ?
C18 C13 1.383(3) . ?
C4 C3 1.347(3) . ?
C4 C5 1.464(3) . ?
C3 C2 1.435(3) . ?
C2 C1 1.457(2) . ?
C8 C9 1.396(3) . ?
C8 C7 1.398(2) . ?
C9 C10 1.390(3) . ?
C10 C11 1.401(3) . ?
C10 C19 1.538(3) . ?
C19 C20 1.527(3) . ?
C19 C22 1.526(3) . ?
C19 C21 1.533(3) . ?
C11 C12 1.397(3) . ?
C12 C7 1.393(3) . ?
C12 C23 1.535(2) . ?
C23 C25 1.532(3) . ?
C23 C26 1.536(3) . ?
C23 C24 1.543(3) . ?
C1 C6 1.345(3) . ?
C6 C5 1.430(3) . ?
