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_7059200
_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         'C38 H30 Cl F3 Mn2 N4 O10 Se'
_chemical_formula_sum            'C38 H30 Cl F3 Mn2 N4 O10 Se'
_chemical_formula_weight         983.95
_chemical_melting_point          ?
_chemical_name_common            complex1
_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
_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                103.946(2)
_cell_angle_beta                 93.8380(10)
_cell_angle_gamma                102.070(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0981(9)
_cell_length_b                   14.1193(12)
_cell_length_c                   14.3189(12)
_cell_measurement_reflns_used    3769
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.266
_cell_measurement_theta_min      2.6945
_cell_volume                     1922.7(3)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9784
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_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.396
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  0.7791
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.420
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_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.817
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         6658
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0413
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4751
_reflns_number_total             6658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05837k2.cif
_cod_data_source_block           1
_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_database_code               7059200
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.527
_shelx_estimated_absorpt_t_max   0.779
_shelx_res_checksum              66376