New members of the polynuclear manganese family: MnMn single-molecule magnets and MnMn antiferromagnetic complexes. Synthesis and magnetostructural correlations.
Reis Conceição, Nuno; Nesterova, Oksana V.; Rajnák, Cyril; Boča, Roman; Pombeiro, Armando J. L.; Guedes da Silva, M Fátima C; Nesterov, Dmytro S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13970–13985; doi:10.1039/d0dt02652b

data_7705542
_publ_section_title
;
 New members of the polynuclear manganese family: MnMn single-molecule
 magnets and MnMn antiferromagnetic complexes. Synthesis and
 magnetostructural correlations.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13970
_journal_page_last               13985
_journal_paper_doi               10.1039/d0dt02652b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C96 H192 Mn11 N6 O34'
_chemical_formula_weight         2578.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-27 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    150(2)
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_cell_volume                     11982(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.2852
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_diffrn_reflns_limit_h_max       32
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_diffrn_reflns_theta_max         26.488
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_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            brown
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_exptl_crystal_description       block
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_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         12231
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.3273
_refine_ls_R_factor_gt           0.1289
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3278
_refine_ls_wR_factor_ref         0.4380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3709
_reflns_number_total             12231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02652b2.cif
_cod_data_source_block           mn7astr
_cod_depositor_comments
'Adding full bibliography for 7705539--7705542.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705542
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              18140