An expanded cavity hexaamine cage for copper(II).
Bernhardt, Paul V.; Bramley, Richard; Geue, Rodney J.; Ralph, Stephen F.; Sargeson, Alan M.; Dalton transactions (Cambridge, England : 2003)  (2007) 1244–1249; doi:10.1039/b617153b

data_7005145
_publ_section_title
;
 An expanded cavity hexaamine cage for copper(II).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1244
_journal_page_last               1249
_journal_paper_doi               10.1039/b617153b
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H24 Cl2 Cu1 N6 O4'
_chemical_formula_sum            'C22 H50 Cl2 Cu N6 O9'
_chemical_formula_weight         677.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-01-17T17:09:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.828(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1288(2)
_cell_length_b                   17.4431(3)
_cell_length_c                   17.6656(3)
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.419
_cell_measurement_theta_min      2.607
_cell_measurement_wavelength     0.71073
_cell_volume                     3075.31(10)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_orient_matrix_UB_11      -0.0198782457
_diffrn_orient_matrix_UB_12      0.0380583403
_diffrn_orient_matrix_UB_13      0.006787319
_diffrn_orient_matrix_UB_21      -0.0681004724
_diffrn_orient_matrix_UB_22      -0.0115362462
_diffrn_orient_matrix_UB_23      -0.0071652
_diffrn_orient_matrix_UB_31      0.0035613545
_diffrn_orient_matrix_UB_32      -0.0086116831
_diffrn_orient_matrix_UB_33      0.0395660031
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25895
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.94
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.08
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1003P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.189
_reflns_number_gt                3851
_reflns_number_total             5404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617153b.txt
_cod_data_source_block           cu_cage
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7005145