A series of tetranuclear lanthanide compounds constructed by in situ polydentate ligands: synthesis, structure, and SMM behaviour of the Dy4compound
Lin, Shuang-Yan; Li, Xiao-Lei; Ke, Hongshan; Xu, Zhikun; CrystEngComm 17 (2015) 9167–; doi:10.1039/C5CE01818H

data_7223036
_publ_section_title
;
 A series of tetranuclear lanthanide compounds constructed by in situ
 polydentate ligands: synthesis, structure, and SMM behaviour of the
 Dy4compound
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9167
_journal_paper_doi               10.1039/C5CE01818H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C76 H100 Dy4 N4 O34'
_chemical_formula_weight         2263.60
_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
_audit_update_record
;
2015-10-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                79.7880(10)
_cell_angle_beta                 74.5180(10)
_cell_angle_gamma                72.8180(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7298(8)
_cell_length_b                   12.9410(8)
_cell_length_c                   14.4839(9)
_cell_measurement_reflns_used    5986
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.33
_cell_volume                     2184.2(2)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11208
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.467
_exptl_absorpt_correction_T_max  0.5742
_exptl_absorpt_correction_T_min  0.5027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sadabs;bruker 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.785
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                5843
_reflns_number_total             7692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01818h2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223033--7223036.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223036