Carboxymethylated Cage Amines: Coordination and Lactamization
Paul S. Donnelly; Jack M. Harrowfield; Brian W. Skelton; Allan H. White; Inorganic Chemistry 40 (2001) 5645–5652; doi:10.1021/ic010049l

data_4320370
_publ_contact_author_address
;
    Department of Chemistry
    University of Western Australia
    35 Stirling Highway
    Crawley
    Western Australia 6009
    Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Carboxymethylated Cage Amines: Coordination and Lactamization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5645
_journal_page_last               5652
_journal_paper_doi               10.1021/ic010049l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C16 H43 Cl0.5 Cu N11.5 O15'
_chemical_formula_weight         717.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.5060(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.0100(10)
_cell_length_b                   12.9430(10)
_cell_length_c                   19.680(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.4
_cell_volume                     2801.8(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33222
_diffrn_reflns_theta_max         58.0
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .92
_exptl_absorpt_correction_T_max  .93
_exptl_absorpt_correction_T_min  .81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.47
_refine_diff_density_min         -.84
_refine_ls_goodness_of_fit_all   1.57
_refine_ls_goodness_of_fit_ref   1.707
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     594
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          .069
_refine_ls_shift/su_mean         .013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .069
_refine_ls_wR_factor_ref         .066
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -26
_reflns_number_gt                5737
_reflns_number_total             7216
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic010049l_2.cif
_cod_data_source_block           191b49
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_formula_sum        'C16 H43 Cl.5 Cu1 N11.5 O15'
_cod_database_code               4320370