Singlet ground states in compounds with a [MnIII4O2]8+ core due to broken degeneration
Escriche-Tur, Luis; Albela, Belén; Font-Bardia, Mercè; Corbella, Montserrat; New J. Chem. 41 (2017) 2934–; doi:10.1039/C6NJ03845J

data_7056024
_publ_section_title
;
 Singlet ground states in compounds with a [MnIII4O2]8+ core due to broken
 degeneration
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              2934
_journal_paper_doi               10.1039/C6NJ03845J
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety
'2(C80 H65 Mn4 N4 O23), 2(Cl O4), C2 H6 O, 2.5(C2 H3 N), 0.5(H2 O)'
_chemical_formula_sum            'C167 H144.5 Cl2 Mn8 N10.5 O55.5'
_chemical_formula_weight         3696.84
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-12-05 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.443(6)
_cell_angle_beta                 93.798(6)
_cell_angle_gamma                103.048(6)
_cell_formula_units_Z            1
_cell_length_a                   16.254(3)
_cell_length_b                   16.408(3)
_cell_length_c                   17.493(3)
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.61
_cell_volume                     4172.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            161200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.876
_diffrn_reflns_theta_min         2.214
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       prism
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.403(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2243
_refine_ls_number_reflns         34398
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0588P)^2^+4.0479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                32947
_reflns_number_total             34398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03845j2.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments          'Adding full bibliography for 7056024.cif.'
_cod_original_formula_sum        'C167 H144.50 Cl2 Mn8 N10.50 O55.50'
_cod_database_code               7056024
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              23816