Synthesis, crystal molecular structure, and magnetic characteristics of coordination polymers formed by Co(ii) diketonates with pentaheterocyclic triphenodioxazines
Aldoshin, Sergey; Ivakhnenko, Eugeny; Shilov, Gennadii; Tkachev, Valerii; Utenyshev, Andrei; Palii, Andreii; Dorovatovskii, Pavel; Kovalenko, Anastasiia; Morgunov, Roman; Metelitsa, Anatoly; Minkin, Vladimir; New Journal of Chemistry 45 (2021) 304–313; doi:10.1039/D0NJ05279E

data_7060147
_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       '\f 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0991P)^2^+0.9016P] where P=(Fo^2^+2Fc^2^)/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