The first lanthanide-templated molecular wheel containing six copper ions †
Zhang, Yuan-Jing; Ma, Bao-Qing; Gao, Song; Li, Jun-Ran; Liu, Qin-De; Wen, Ge-Hui; Zhang, Xi-Xiang; Journal of the Chemical Society, Dalton Transactions  (2000) 2249–; doi:10.1039/b003670f

data_7009796
_publ_section_title
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 The first lanthanide-templated molecular wheel containing six copper
 ions&#x200A;&#x2020;
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_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2249
_journal_paper_doi               10.1039/b003670f
_journal_year                    2000
_chemical_formula_sum            'C66 H96 Cu6 N6 O60 Pr2'
_chemical_formula_weight         2596.55
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'P 3* -2n'
_symmetry_space_group_name_H-M   'R 3 c :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.784(17)
_cell_angle_beta                 69.784(17)
_cell_angle_gamma                69.784(17)
_cell_formula_units_Z            2
_cell_length_a                   18.186(2)
_cell_length_b                   18.186(2)
_cell_length_c                   18.186(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5118.8(12)
_computing_cell_refinement       'BIOTEX Rigaku'
_computing_data_collection       'RAXIS Rigaku'
_computing_data_reduction        'BIOTEX Rigaku'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'IP Rigaku'
_diffrn_measurement_method       'IP Rigaku'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            4557
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  1.3652
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_type   ABSOCRE
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.005
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         4557
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                4131
_reflns_number_total             4557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003670f.txt
_cod_data_source_block           r3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5119.1(10)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7009796