Unprecedented Family of Heterometallic LnІІІ[18-Metallacrown-6] Complexes: Syntheses, Structures and Magnetic Properties
yang, wei; Yang, Hua; Zeng, Suyuan; Li, DaCheng; Dou, Jianmin; Dalton Trans.  (2017) –; doi:10.1039/C7DT02735D

data_7044145
_publ_section_title
;
 Unprecedented Family of Heterometallic
 Ln&#x0406;&#x0406;&#x0406;[18-Metallacrown-6] Complexes: Syntheses,
 Structures and Magnetic Properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02735D
_journal_year                    2017
_chemical_formula_sum            'C95 H145 Fe6 N6 O21 Y'
_chemical_formula_weight         2131.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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-2014/6
_audit_update_record
;
2017-08-23 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                70.1240(10)
_cell_angle_beta                 76.593(2)
_cell_angle_gamma                68.8370(10)
_cell_formula_units_Z            2
_cell_length_a                   18.8699(15)
_cell_length_b                   19.3020(17)
_cell_length_c                   20.6676(18)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.7725
_cell_measurement_theta_min      2.502
_cell_volume                     6550.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.1767
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33593
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black-red
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1281
_refine_ls_number_reflns         22742
_refine_ls_number_restraints     518
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9525
_reflns_number_total             22742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02735d2.cif
_cod_data_source_block           161215b
_cod_database_code               7044145
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.885
_shelxl_version_number           2014/6
_shelx_res_checksum              91461