Pentanuclear lanthanide pyramids based on thiacalix[4]arene ligand exhibiting slow magnetic relaxation.
Ge, Jing-Yuan; Ru, Jing; Gao, Feng; Song, You; Zhou, Xin-Hui; Zuo, Jing-Lin; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15481–15490; doi:10.1039/c5dt02062j

data_7035889
_publ_section_title
;
 Pentanuclear lanthanide pyramids based on thiacalix[4]arene ligand
 exhibiting slow magnetic relaxation.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15481
_journal_page_last               15490
_journal_paper_doi               10.1039/c5dt02062j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C74 H103 Cl6 Er5 O23 S4'
_chemical_formula_sum            'C74 H103 Cl6 Er5 O23 S4'
_chemical_formula_weight         2537.80
_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
;
2015-07-10 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                92.311(4)
_cell_angle_beta                 90.557(4)
_cell_angle_gamma                111.324(3)
_cell_formula_units_Z            2
_cell_length_a                   16.261(4)
_cell_length_b                   17.318(4)
_cell_length_c                   19.980(5)
_cell_measurement_reflns_used    6274
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.42
_cell_volume                     5235(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0664
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41038
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    4.254
_exptl_absorpt_correction_T_max  0.3618
_exptl_absorpt_correction_T_min  0.3257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2474
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         19543
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1367P)^2^+6.9806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.2373
_reflns_number_gt                11835
_reflns_number_total             19543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02062j2.cif
_cod_data_source_block           1
_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 7035887--7035892.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035889