Structures and magnetic properties of two analogous dy6 wheels with electron-donation and -withdrawal effects.
Joarder, Biplab; Mukherjee, Soumya; Xue, Shufang; Tang, Jinkui; Ghosh, Sujit K.; Inorganic chemistry 53 (2014) 7554–7560; doi:10.1021/ic500875m

data_4340364
_publ_section_title
;
 Structures and magnetic properties of two analogous dy6 wheels with
 electron-donation and -withdrawal effects.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7554
_journal_page_last               7560
_journal_paper_doi               10.1021/ic500875m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C98 H98 Dy6 N12 O62'
_chemical_formula_sum            'C98 H98 Dy6 N12 O62'
_chemical_formula_weight         3410.88
_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
_cell_angle_alpha                113.975(3)
_cell_angle_beta                 100.420(3)
_cell_angle_gamma                100.367(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0686(18)
_cell_length_b                   17.344(3)
_cell_length_c                   19.330(3)
_cell_measurement_temperature    200(2)
_cell_volume                     3199.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.1005
_diffrn_reflns_av_sigmaI/netI    0.1565
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50463
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    3.558
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1662
_refine_diff_density_max         10.080
_refine_diff_density_min         -3.020
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         15631
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1517P)^2^+16.7196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.2963
_reflns_number_gt                7389
_reflns_number_total             15631
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500875m_si_003.cif
_cod_data_source_block           Compound2
_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/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340363--4340364.cif.
;
_cod_original_cell_volume        3199.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340364