Slow magnetic relaxation in O‒Se‒O bridged manganese(iii) Schiff base complexes
Zhang, Shao-Liang; Li, Shan-Shan; Zeng, Su-Yuan; Shi, Yang; Wang, Da-Qi; Chen, Lei; New Journal of Chemistry 44 (2020) 2408–2413; doi:10.1039/C9NJ05837K

data_7059201
_publ_section_title
;
 Slow magnetic relaxation in O--Se--O bridged manganese(iii) Schiff base
 complexes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2408
_journal_page_last               2413
_journal_paper_doi               10.1039/C9NJ05837K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C51 H38 F6 Mn2 N4 O10 Se2'
_chemical_formula_sum            'C51 H38 F6 Mn2 N4 O10 Se2'
_chemical_formula_weight         1248.65
_chemical_melting_point          ?
_chemical_name_common            complex2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-01 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.002(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3806(11)
_cell_length_b                   15.7250(13)
_cell_length_c                   25.915(2)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.901
_cell_measurement_theta_min      2.4915
_cell_volume                     4996.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1628
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8811
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         2.331
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.8371
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8811
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1059P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3894
_reflns_number_total             8811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05837k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059200--7059201.cif.

 Adding full bibliography for 7059200--7059201.cif.
;
_cod_original_cell_volume        4996.2(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059201
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.837
_shelx_res_checksum              63105