An aromatic selenite bridged Mn(iii) chain compound showing the coexistence of single chain magnet and metamagnet behaviour
Zhang, Shao-Liang; Li, Shan-Shan; Li, Xin-Chao; Hou, Xian-Hui; Wang, Zhi-Cheng; Ji, Xiao-Ying; Chen, Lei; New Journal of Chemistry 44 (2020) 19996–20000; doi:10.1039/D0NJ04763E

data_7060227
_publ_section_title
;
 An aromatic selenite bridged Mn(iii) chain compound showing the
 coexistence of single chain magnet and metamagnet behaviour
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19996
_journal_page_last               20000
_journal_paper_doi               10.1039/D0NJ04763E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C76 H64 Cl2 F2 Mn4 N8 O20 Se2'
_chemical_formula_sum            'C76 H64 Cl2 F2 Mn4 N8 O20 Se2'
_chemical_formula_weight         1895.93
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-26 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                99.001(2)
_cell_angle_beta                 109.776(3)
_cell_angle_gamma                100.880(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3681(11)
_cell_length_b                   13.6354(14)
_cell_length_c                   14.6562(14)
_cell_measurement_reflns_used    645
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.158
_cell_measurement_theta_min      2.429
_cell_volume                     1859.5(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 (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 0.957
_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  0.1247
_diffrn_reflns_av_unetI/netI     0.3246
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9576
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.2513
_refine_ls_R_factor_gt           0.1084
_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^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2761
_reflns_number_total             6465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04763e2.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 
;
_cod_database_code               7060227
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2014-3
_shelx_res_checksum              77323