Structure of the kanamycin‒calix[4]arene di-O-phosphonate salt
Suwinska, Kinga; Coleman, Anthony W.; CrystEngComm 10 (2008) 1302–; doi:10.1039/b808568d

data_7202270
_publ_section_title
;
 Structure of the kanamycin--calix[4]arene di-O-phosphonate salt
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1302
_journal_paper_doi               10.1039/b808568d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety
'2(C28 H22 O10 P2 2+), C18 H40 N4 O11 4+, 4(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C78 H106 N4 O38 P4'
_chemical_formula_weight         1831.55
_chemical_name_common            cole02
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.527(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6530(10)
_cell_length_b                   13.4462(5)
_cell_length_c                   19.2990(10)
_cell_measurement_reflns_used    24074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.97
_cell_volume                     4142.9(4)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       CCD
_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  0.081
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24074
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.937
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         11487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.152
_refine_ls_wR_factor_ref         0.168
_reflns_number_gt                7787
_reflns_number_total             11487
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b808568d.txt
_cod_data_source_block           cole02
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7202270