Controllable syntheses and magnetic properties of novel homoleptic triple-decker lanthanide complexes.
Gao, Feng; Wang, Lei; Zhu, Guang-Zhou; Liu, Yu-Han; Yang, Han; Li, Xiang; Yang, Ke; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13360–13368; doi:10.1039/c9dt02565k

data_7700800
_publ_section_title
;
 Controllable syntheses and magnetic properties of novel homoleptic
 triple-decker lanthanide complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13360
_journal_page_last               13368
_journal_paper_doi               10.1039/c9dt02565k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C65 H52 Cl5 Ho2 N8 O6'
_chemical_formula_weight         1548.25
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-05 deposited with the CCDC.    2019-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                87.543(8)
_cell_angle_beta                 89.024(8)
_cell_angle_gamma                77.857(9)
_cell_formula_units_Z            2
_cell_length_a                   13.061(3)
_cell_length_b                   13.232(3)
_cell_length_c                   17.793(4)
_cell_measurement_reflns_used    7636
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.98
_cell_volume                     3003.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0734
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  0.7452
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         10952
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0729
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7720
_reflns_number_total             10952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02565k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7700797--7700800.cif.'
_cod_original_cell_volume        3003.3(12)
_cod_database_code               7700800
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.520
_shelx_estimated_absorpt_t_max   0.639
_shelx_res_checksum              940