Self assembly, structure and properties of the decanuclear lanthanide ring complex, Dy10(OC2H4OCH3)30
Westin, L. Gunnar; Kritikos, Mikael; Caneschi, Andrea; Chemical Communications (Cambridge, United Kingdom)  (2003) 1012–1013; doi:10.1039/b300237c

data_7113799
_publ_section_title
;
 Self assembly, structure and properties of the decanuclear lanthanide
 ring complex, Dy10(OC2H4OCH3)30
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   8
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1012
_journal_page_last               1013
_journal_paper_doi               10.1039/b300237c
_journal_year                    2003
_chemical_formula_sum            'C90 H210 Dy10 O60'
_chemical_formula_weight         3877.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.215(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6687(17)
_cell_length_b                   20.390(2)
_cell_length_c                   24.851(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      48.2
_cell_measurement_theta_min      3.3
_cell_volume                     6897.4(14)
_computing_cell_refinement       'CELL, IPDS Software, Stoe & Cie (1997)'
_computing_data_collection       'EXPOSE, IPDS Software, by Stoe & Cie (1997)'
_computing_data_reduction
'INTEGRATE, IPDS Software,  Stoe & Cie (1997)'
_computing_molecular_graphics
;
PLATON  (Spek, 2002)
DIAMOND (Brandenburg, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS area detector'
_diffrn_measurement_method       'phi oscillation'
_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  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43591
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    5.430
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal shape and 
size were optimized using equivalent reflections with the
program X-Shape.Absorption  correction was made with the 
program X-Red  
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             3870
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         10837
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0550P)^2^+40.7831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                9043
_reflns_number_total             10837
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104073
_cod_data_source_file            b300237c.txt
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-P  2ybc '
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7113799