Chiral mononuclear lanthanide complexes and the field-induced single-ion magnet behaviour of a Dy analogue.
Lin, Shuang-Yan; Wang, Chao; Zhao, Lang; Wu, Jianfeng; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 44 (2015) 223–229; doi:10.1039/c4dt02889a

data_7033031
_publ_section_title
;
 Chiral mononuclear lanthanide complexes and the field-induced single-ion
 magnet behaviour of a Dy analogue.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              223
_journal_page_last               229
_journal_paper_doi               10.1039/c4dt02889a
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_formula_sum            'C53 H85 Dy N10 O8 S4'
_chemical_formula_weight         1281.05
_space_group_IT_number           1
_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
_cell_angle_alpha                106.550(5)
_cell_angle_beta                 98.526(6)
_cell_angle_gamma                94.961(6)
_cell_formula_units_Z            1
_cell_length_a                   10.409(3)
_cell_length_b                   11.756(3)
_cell_length_c                   13.650(4)
_cell_measurement_reflns_used    3142
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      2.52
_cell_volume                     1568.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0472
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9742
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  0.8744
_exptl_absorpt_correction_T_min  0.7893
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             667
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.064(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                6069
_reflns_number_total             7624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02889a2.cif
_cod_data_source_block           S-Dy1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12

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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7033030--7033035.cif.
;
_cod_original_cell_volume        1568.9(8)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7033031