A single chain magnet based on a 1D polymeric selenite-bridged Mn(iii) complex with an N2O2 donor
Zhang, Shao-Liang; Yue, Cai-Ran; Dong, Yi-Nuo; Liu, Xiao-Na; Wang, Yan-Lan; Li, Shan-Shan; New Journal of Chemistry 46 (2022) 19018–19023; doi:10.1039/D2NJ04040A

data_7061851
_publ_section_title
;
 A single chain magnet based on a 1D polymeric selenite-bridged Mn(iii)
 complex with an N2O2 donor
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19018
_journal_page_last               19023
_journal_paper_doi               10.1039/D2NJ04040A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C72 H62 Cl2 Mn4 N8 O20 S2 Se2'
_chemical_formula_sum            'C72 H62 Cl2 Mn4 N8 O20 S2 Se2'
_chemical_formula_weight         1871.99
_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
_audit_update_record
;
2022-09-11 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.053(2)
_cell_angle_beta                 109.008(3)
_cell_angle_gamma                101.939(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1306(9)
_cell_length_b                   13.3142(12)
_cell_length_c                   14.1644(14)
_cell_measurement_reflns_used    851
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.1305
_cell_measurement_theta_min      2.3535
_cell_volume                     1722.2(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 0.961
_diffrn_measured_fraction_theta_max 0.982
_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  0.1075
_diffrn_reflns_av_unetI/netI     0.2405
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8562
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.942
_exptl_transmission_factor_min   0.756
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.1104
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2310
_reflns_number_total             5966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04040a2.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 7061851.cif.
;
_cod_database_code               7061851
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2014-3
_shelx_res_checksum              56101