Construction and magnetic properties of hemicyclic “phoenix crown” manganese clusters: Molecular assembly from {Mn5} to {Mn10} cluster
Tang, Qun; Yang, Yanli; Cheng, Ze; Chen, Xiuni; Lin, Qingmei; Zou, Zhiming; Zou, Hua-Hong; Liang, Fu-Pei; Inorganica Chimica Acta 504 (2020) 119438–; doi:10.1016/j.ica.2020.119438

data_1565239
_publ_section_title
;
 Construction and magnetic properties of hemicyclic &#x201C;phoenix
 crown&#x201D; manganese clusters: Molecular assembly from {Mn5} to {Mn10}
 cluster
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119438
_journal_paper_doi               10.1016/j.ica.2020.119438
_journal_volume                  504
_journal_year                    2020
_chemical_formula_moiety
'C128 H110 Mn10 N26 O40, 5(C3 H7 N O), 9(H2 O)'
_chemical_formula_sum            'C143 H163 Mn10 N31 O54'
_chemical_formula_weight         3729.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 111.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.019(3)
_cell_length_b                   19.632(2)
_cell_length_c                   28.963(3)
_cell_measurement_reflns_used    18823
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.009
_cell_measurement_theta_min      0.730
_cell_volume                     15861(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            137522
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         0.730
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             7680
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2117
_refine_ls_number_reflns         27553
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+85.5880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1936
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18823
_reflns_number_total             27973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-504-119438.cif
_cod_data_source_block           Mn10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565239
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.853