Crown Ether Appended Cyclam Receptors for Cationic Guests
Paul V. Bernhardt; Elizabeth J. Hayes; Inorganic Chemistry 41 (2002) 2892–2902; doi:10.1021/ic011232h

data_4318023
_publ_section_title
;
 Crown Ether Appended Cyclam Receptors for Cationic Guests
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2892
_journal_page_last               2902
_journal_paper_doi               10.1021/ic011232h
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H50 Cl3 Co1 N6 O17'
_chemical_formula_structural     'CO C27 N6 H50 O17 CL3'
_chemical_formula_sum            'C27 H53 Cl4 Co N6 O22'
_chemical_formula_weight         1014.48
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-10-03T14:50:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.580(3)
_cell_length_b                   14.6040(10)
_cell_length_c                   25.965(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_measurement_wavelength     0.71073
_cell_volume                     4354.9(17)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.797
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
    x-axis points to radiation source
    the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.02393
_diffrn_orient_matrix_UB_12      -0.6158E-2
_diffrn_orient_matrix_UB_13      0.38232E-1
_diffrn_orient_matrix_UB_21      0.83613E-1
_diffrn_orient_matrix_UB_22      -0.1345E-2
_diffrn_orient_matrix_UB_23      -0.5913E-2
_diffrn_orient_matrix_UB_31      0.3786E-2
_diffrn_orient_matrix_UB_32      0.68201E-1
_diffrn_orient_matrix_UB_33      0.00334
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1646
_diffrn_reflns_av_unetI/netI     0.7732
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6390
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.725
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.4982
_refine_ls_R_factor_gt           0.1556
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3639
_refine_ls_wR_factor_ref         0.5216
_reflns_number_gt                1092
_reflns_number_total             6098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011232h_3.cif
_cod_data_source_block           eh24092
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4318023
_diffrn_standards_decay_corr_max 1.288
_diffrn_standards_decay_corr_min 0.845