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_1565238
_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         'C84 H64 Mn5 N22 O12, 2(C5 H5 N)'
_chemical_formula_sum            'C94 H74 Mn5 N24 O12'
_chemical_formula_weight         2006.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.973(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7117(15)
_cell_length_b                   14.5551(10)
_cell_length_c                   27.400(3)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.02
_cell_volume                     9052.3(13)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.955
_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  0.0540
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20317
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             4108
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7622
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+21.0680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1894
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5475
_reflns_number_total             7980
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-504-119438.cif
_cod_data_source_block           Mn5
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1565238