"Macrocyclic Leaflets"
C. V. Krishnamohan Sharma; Abraham Clearfield; Journal of the American Chemical Society 122 (2000) 1558–1559; doi:10.1021/ja9938377

data_4115930
_publ_section_title
;
 "Macrocyclic Leaflets"
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1558
_journal_page_last               1559
_journal_paper_doi               10.1021/ja9938377
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C39 H97 Cd4 N8 O47 P3'
_chemical_formula_weight         1971.63
_chemical_name_common
'[Cd4(N-(phosphonomethyl)-aza-18-crown-6*H2O))3*(H2O)5(NO3)4][NO3]'
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 104.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.136(2)
_cell_length_b                   20.818(3)
_cell_length_c                   20.858(3)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    110
_cell_volume                     7189.4(17)
_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      110
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.2439
_diffrn_reflns_av_sigmaI/netI    0.6800
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45693
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.600
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.00000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.719
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         16905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.719
_refine_ls_R_factor_all          0.3459
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          10.552
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     '0.0494, 0.0000'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                3385
_reflns_number_total             16905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9938377_2.cif
_cod_data_source_block           3
_cod_original_cell_volume        7189.7(16)
_cod_database_code               4115930