Isostructural cage complexes of copper with cadmium or zinc for single source deposition of composite materials
Shahid, Muhammad; Mazhar, Muhammad; Hamid, Mazhar; Zeller, Matthias; O'Brien, Paul; Malik, Mohammad A.; Raftery, James; Hunter, Allen D.; New Journal of Chemistry 33 (2009) 2241–; doi:10.1039/b9nj00217k

data_7051738
_publ_section_title
;
 Isostructural cage complexes of copper with cadmium or zinc for single
 source deposition of composite materials
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2241
_journal_paper_doi               10.1039/b9nj00217k
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C28 H64 Cu4 N4 O20 Zn2'
_chemical_formula_weight         1161.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.401(2)
_cell_angle_beta                 84.511(2)
_cell_angle_gamma                79.691(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2838(12)
_cell_length_b                   13.3453(13)
_cell_length_c                   13.6289(13)
_cell_measurement_reflns_used    3301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8905
_cell_measurement_theta_min      2.1735
_cell_volume                     2177.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.919
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19171
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  0.7482
_exptl_absorpt_correction_T_min  0.5779
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         9954
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0025P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                6438
_reflns_number_total             9954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00217k.txt
_cod_data_source_block           s2662m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7051738