[Cu18(hfac)10(C???CC4Hn9)8]; Crystal structure of a novel luminescent cage compound with a ???triple copper sheet??? structural motif
Higgs, Timothy C.; Parsons, Simon; Jones, Anita C.; Bailey, Philip J.; Tasker, Peter A.; Journal of the Chemical Society, Dalton Transactions  (2002) 3427–; doi:10.1039/b207932c

data_7012147
_publ_section_title
;
 [Cu18(hfac)10(C???CC4Hn9)8]; Crystal structure of a novel luminescent
 cage compound with a ???triple copper sheet??? structural motif
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3427
_journal_paper_doi               10.1039/b207932c
_journal_year                    2002
_chemical_formula_moiety         '[Cu18(CH3(CH2)3CC)8(CF3C(O)CHCF3CO)10]'
_chemical_formula_sum            'C98 H82 Cu18 F60 O20'
_chemical_formula_weight         3863.36
_chemical_name_common            '[Cu18(hfac)10(hexynyl)8]'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7043(18)
_cell_length_b                   25.492(3)
_cell_length_c                   28.138(3)
_cell_measurement_reflns_used    6677
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     12699(2)
_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    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'BRUKER APEX 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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            79110
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.092
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7568
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.517(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1836
_refine_ls_number_reflns         28900
_refine_ls_number_restraints     6775
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                22044
_reflns_number_total             28900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207932c.txt
_cod_data_source_block           fm272f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               7012147