Single chain magnetic behaviour in a selenite-bridged out-of-plane Mn2O2 dimer motif
Zhang, Shao-Liang; Liu, Yu-Wen; Yue, Cai-Ran; Zhao, Xin-Hua; Wang, Yan-Lan; Li, Shan-Shan; New Journal of Chemistry 47 (2023) 14528–14533; doi:10.1039/D3NJ02304D

data_7062543
_publ_section_title
;
 Single chain magnetic behaviour in a selenite-bridged out-of-plane Mn2O2
 dimer motif
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14528
_journal_page_last               14533
_journal_paper_doi               10.1039/D3NJ02304D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C76 H64 Cl4 Mn4 N8 O20 Se2'
_chemical_formula_sum            'C76 H64 Cl4 Mn4 N8 O20 Se2'
_chemical_formula_weight         1928.83
_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
;
2023-05-19 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                110.446(3)
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_cell_length_b                   15.0938(15)
_cell_length_c                   20.7588(18)
_cell_measurement_reflns_used    2579
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.093
_cell_measurement_theta_min      2.3735
_cell_volume                     3766.9(6)
_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 0.959
_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  0.0645
_diffrn_reflns_av_unetI/netI     0.1729
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.983
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
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_refine_diff_density_max         1.532
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_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         13071
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_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0724
_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^)+(0.0619P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5725
_reflns_number_total             13071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02304d2.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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062543.cif.
;
_cod_database_code               7062543
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.947
_shelxl_version_number           2014-3
_shelx_res_checksum              2043