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_7044146
_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 H144 Fe6 Gd N6 O21'
_chemical_formula_weight         2198.50
_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                69.3400(10)
_cell_angle_beta                 76.908(2)
_cell_angle_gamma                68.0290(10)
_cell_formula_units_Z            2
_cell_length_a                   18.8852(16)
_cell_length_b                   19.3133(17)
_cell_length_c                   20.5899(18)
_cell_measurement_reflns_used    4438
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.455
_cell_measurement_theta_min      2.3015
_cell_volume                     6477.8(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 0.960
_diffrn_measured_fraction_theta_max 0.985
_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  0.1276
_diffrn_reflns_av_unetI/netI     0.2121
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33171
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.289
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.8585
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black-red
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.336
_refine_diff_density_min         -2.240
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         22523
_refine_ls_number_restraints     446
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9475
_reflns_number_total             22523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02735d2.cif
_cod_data_source_block           161226f
_cod_database_code               7044146
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.858
_shelxl_version_number           2014/6
_shelx_res_checksum              53645