Manganese(ii) complexes of hexaazatrinaphthylene and hexaazatrianthracene: synthesis, structure and properties
Mikhailenko, Maxim V.; Ivanov, Vladislav V.; Faraonov, Maxim A.; Kuzmin, Aleksey V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.; New Journal of Chemistry 47 (2023) 22339–22349; doi:10.1039/D3NJ04615J

data_7062876
_publ_section_title
;
 Manganese(ii) complexes of hexaazatrinaphthylene and
 hexaazatrianthracene: synthesis, structure and properties
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22339
_journal_page_last               22349
_journal_paper_doi               10.1039/D3NJ04615J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety
'C54 H72 Mn3 N12 S12, 2(C18 H36 N2 K), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C102 H152 Cl4 K2 Mn3 N16 O12 S12'
_chemical_formula_weight         2563.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2023-09-26 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   24.404(5)
_cell_measurement_reflns_used    3525
_cell_measurement_temperature    120(2)
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_av_unetI/netI     0.2357
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            44163
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.065
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       needle
_exptl_crystal_F_000             5380
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         15200
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.2033
_refine_ls_R_factor_gt           0.0797
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6955
_reflns_number_total             15200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04615j2.cif
_cod_data_source_block           HATNA3Mndedtc22CryptK
_cod_depositor_comments
'Adding full bibliography for 7062874--7062878.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062876
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              57881
_shelx_hkl_checksum              24952