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_7060148
_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_moiety         'C36 H34 Co F6 N2 O6'
_chemical_formula_sum            'C36 H34 Co F6 N2 O6'
_chemical_formula_weight         763.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-10-08 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.41(3)
_cell_angle_beta                 97.43(3)
_cell_angle_gamma                105.87(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4160(19)
_cell_length_b                   13.569(3)
_cell_length_c                   14.140(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.014
_cell_measurement_theta_min      1.631
_cell_volume                     1711.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       /f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79272
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20422
_diffrn_reflns_theta_full        31.01
_diffrn_reflns_theta_max         31.014
_diffrn_reflns_theta_min         1.631
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.0226
_exptl_absorpt_correction_T_min  0.0083
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0925P)^2^+0.8444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                5491
_reflns_number_total             7564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj05279e5.cif
_cod_data_source_block           105ah
_cod_depositor_comments
'Adding full bibliography for 7060147--7060150.cif.'
_cod_original_cell_volume        1711.2(6)
_cod_database_code               7060148