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_4320369
_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            'C20 H45 Cl3 Cu N8 O5'
_chemical_formula_weight         647.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 103.913(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.8040(10)
_cell_length_b                   14.558(2)
_cell_length_c                   20.358(3)
_cell_measurement_reflns_used    7157
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.8
_cell_volume                     2820.4(6)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_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  .036
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28169
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  .84
_exptl_absorpt_correction_T_min  .70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       bar
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.217
_refine_diff_density_min         -.817
_refine_ls_goodness_of_fit_all   1.256
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .038
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .05
_refine_ls_wR_factor_ref         .046
_reflns_d_resolution_high        .726
_reflns_d_resolution_low         11.693
_reflns_Friedel_coverage         0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -27
_reflns_number_gt                5417
_reflns_number_total             7196
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic010049l_1.cif
_cod_data_source_block           pd1221
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_formula_sum        'C20 H45 Cl3 Cu1 N8 O5'
_cod_database_code               4320369