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_4340363
_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         'C86 H134 Dy6 O38'
_chemical_formula_sum            'C86 H134 Dy6 O38'
_chemical_formula_weight         2750.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.709(3)
_cell_angle_beta                 105.197(2)
_cell_angle_gamma                112.518(2)
_cell_formula_units_Z            2
_cell_length_a                   16.873(2)
_cell_length_b                   17.570(2)
_cell_length_c                   22.008(3)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88813
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    4.065
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2700
_refine_diff_density_max         8.011
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.308
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         27841
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                23377
_reflns_number_total             27841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500875m_si_002.cif
_cod_data_source_block           Compound1
_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        5545.0(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340363