Characterization of Cu11(??9-Se)(??3-I)3[Se2P(OR)2]6 (R = Pr, Pri) by X-ray diffraction and multinuclear NMRMetal dialkyl diselenophosphates. Part 6. For part 5, see ref. 21.
Liu, Chen-Wei; Hung, Chiu-Mine; Wang, Ju-Chung; Keng, Tai-Chiun; Journal of the Chemical Society, Dalton Transactions  (2002) 3482–; doi:10.1039/b202633n

data_7011659
_publ_section_title
;
 Characterization of Cu11(??9-Se)(??3-I)3[Se2P(OR)2]6 (R = Pr, Pri) by
 X-ray diffraction and multinuclear NMRMetal dialkyl
 diselenophosphates. Part 6. For part 5, see ref. 21.
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3482
_journal_paper_doi               10.1039/b202633n
_journal_year                    2002
_chemical_formula_sum            'C36 H84 Cu8 O12 P6 Se13'
_chemical_formula_weight         2429.65
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.7362(8)
_cell_length_b                   22.7362(8)
_cell_length_c                   12.3205(7)
_cell_measurement_temperature    298(2)
_cell_volume                     5515.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5191
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    8.876
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.4118
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       URREGULAR
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.54
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2121
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+48.1871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                1743
_reflns_number_total             2121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202633n.txt
_cod_data_source_block           cu8l61m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_sg_symbol_H-M      R-3
_cod_database_code               7011659