Investigating the effect of lanthanide radius and diamagnetic linkers on the framework of metallacrown complexes.
Yang, Hua; Meng, Yan-Xia; Tian, Hai-Quan; Li, Da-Cheng; Zeng, Su-Yuan; Song, You; Dou, Jian-Min; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1955–1962; doi:10.1039/c9dt04383g

data_7703151
_publ_section_title
;
 Investigating the effect of lanthanide radius and diamagnetic linkers on
 the framework of metallacrown complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1955
_journal_page_last               1962
_journal_paper_doi               10.1039/c9dt04383g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H72 Cu10 Fe2 N34 Nd2 O52'
_chemical_formula_weight         2776.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2017-09-08 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                72.740(4)
_cell_angle_beta                 86.532(3)
_cell_angle_gamma                74.166(4)
_cell_formula_units_Z            1
_cell_length_a                   10.4494(4)
_cell_length_b                   13.3443(7)
_cell_length_c                   16.2694(7)
_cell_measurement_reflns_used    3579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7313
_cell_measurement_theta_min      2.4381
_cell_volume                     2083.72(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15437
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    4.172
_exptl_absorpt_correction_T_max  0.5374
_exptl_absorpt_correction_T_min  0.4219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.062
_refine_diff_density_min         -2.760
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     1794
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+12.6247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                5209
_reflns_number_total             7345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04383g2.cif
_cod_data_source_block           exp_6329
_cod_depositor_comments
'Adding full bibliography for 7703149--7703156.cif.'
_cod_original_cell_volume        2083.72(16)
_cod_database_code               7703151