Nanoballs: nanoscale faceted polyhedra with large windows and cavities
Moulton, Brian; Lu, Jianjiang; Mondal, Arunendu; Zaworotko, Michael J.; Chemical Communications  (2001) 863–; doi:10.1039/b102714j

data_7115085
_publ_section_title
;
 Nanoballs: nanoscale faceted polyhedra with large windows and cavities
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              863
_journal_paper_doi               10.1039/b102714j
_journal_year                    2001
_chemical_formula_sum            'C20 H20 Cu0.73 N5 O5'
_chemical_formula_weight         456.62
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.460(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            66
_cell_length_a                   33.933(7)
_cell_length_b                   36.925(8)
_cell_length_c                   29.577(6)
_cell_measurement_temperature    293(2)
_cell_volume                     36992(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.2008
_diffrn_reflns_av_sigmaI/netI    0.3148
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30992
_diffrn_reflns_theta_full        17.30
_diffrn_reflns_theta_max         17.30
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             15582
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         11089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.3056
_refine_ls_R_factor_gt           0.1353
_refine_ls_shift/su_max          1.566
_refine_ls_shift/su_mean         0.103
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3382
_refine_ls_wR_factor_ref         0.4226
_reflns_number_gt                3512
_reflns_number_total             11089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102714j.txt
_cod_data_source_block           am000
_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        36991(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7115085