Family of Mixed 3d-4f Dimeric 14-Metallacrown-5 Compounds: Syntheses, Structures, and Magnetic Properties
Fan Cao; Suna Wang; Dacheng Li; Suyuan Zeng; Meiju Niu; You Song; Jianmin Dou; Inorganic Chemistry 52 (2013) 10747–10755; doi:10.1021/ic3025952

data_4336120
_publ_section_title
;
 Family of Mixed 3d-4f Dimeric 14-Metallacrown-5 Compounds: Syntheses,
 Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10747
_journal_page_last               10755
_journal_paper_doi               10.1021/ic3025952
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C43 H62 Cl4 Dy2 Mn4 N4 O31'
_chemical_formula_weight         1817.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.4780(10)
_cell_angle_beta                 80.0880(10)
_cell_angle_gamma                83.603(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9550(11)
_cell_length_b                   12.9788(12)
_cell_length_c                   20.3847(16)
_cell_measurement_reflns_used    7395
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2255
_cell_measurement_theta_min      2.3965
_cell_volume                     3317.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16482
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.4174
_exptl_absorpt_correction_T_min  0.3914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.045
_refine_diff_density_min         -2.486
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                7849
_reflns_number_total             11425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025952_si_005.cif
_cod_data_source_block           110712d
_cod_depositor_comments
;

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C86 H124 Cl8 Dy4 Mn8 N8 O62'
_cod_original_formula_weight         3635.05
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4336120