The effect of additional methyl on the magnetic relaxation and toroidal moment of Dy6 complex
Lin, Shuang-Yan; Wu, Jianfeng; Xu, Zhikun; RSC Adv. 7 (2017) 47520–; doi:10.1039/C7RA09619D

data_7229305
_publ_section_title
;
 The effect of additional methyl on the magnetic relaxation and toroidal
 moment of Dy6 complex
;
_journal_issue                   75
_journal_name_full               'RSC Adv.'
_journal_page_first              47520
_journal_paper_doi               10.1039/C7RA09619D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C64 H92 Dy6 N12 O29'
_chemical_formula_weight         2468.50
_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
;
2017-08-02 deposited with the CCDC.
2017-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                82.0730(10)
_cell_angle_beta                 81.8700(10)
_cell_angle_gamma                75.4000(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4459(5)
_cell_length_b                   13.8185(5)
_cell_length_c                   25.2852(10)
_cell_measurement_reflns_used    9064
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.46
_cell_volume                     4142.1(3)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23226
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    5.426
_exptl_absorpt_correction_T_max  0.5867
_exptl_absorpt_correction_T_min  0.4100
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         16210
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                11377
_reflns_number_total             16210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra09619d2.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
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7229305