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_7060149
_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         'C26 H25 Cl N2 O2'
_chemical_formula_sum            'C26 H25 Cl N2 O2'
_chemical_formula_weight         432.93
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-10-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.332(3)
_cell_length_b                   10.0370(2)
_cell_length_c                   15.245(3)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.8
_cell_volume                     2184.6(6)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79475
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34209
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        28.480
_diffrn_reflns_theta_max         31.062
_diffrn_reflns_theta_min         2.720
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0121(12)
_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   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1096P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2937
_reflns_number_total             4963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05279e5.cif
_cod_data_source_block           IK804
_cod_depositor_comments
'Adding full bibliography for 7060147--7060150.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7060149
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.966