Structural Aspects of Rubidium Ion Selectivity by Tribenzo-21-crown-71a
Jeffrey C. Bryan; Richard A. Sachleben; Jérôme M. Lavis; Matthew C. Davis; John H. Burns; Benjamin P. Hay; Inorganic Chemistry 37 (1998) 2749–2755; doi:10.1021/ic9714908

data_4322818
_publ_section_title
;
 Structural Aspects of Rubidium Ion Selectivity by Tribenzo-21-crown-71a
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2749
_journal_page_last               2755
_journal_paper_doi               10.1021/ic9714908
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C34 H44 O7'
_chemical_formula_sum            'C34 H44 O7'
_chemical_formula_weight         564.69
_chemical_name_common            bis(t-butylbenzo)benzo-21-crown-7
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.469(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.427(2)
_cell_length_b                   11.3675(9)
_cell_length_c                   33.137(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      11.95
_cell_measurement_theta_min      9.86
_cell_volume                     6169.0(11)
_computing_cell_refinement       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11951
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        8.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   'semi-empirical from psi scans'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.005
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         8947
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.006
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.6593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1173
_refine_ls_wR_factor_obs         0.0960
_reflns_number_observed          5415
_reflns_number_total             8947
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9714908_1.cif
_cod_data_source_block           bb21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.6593P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.6593P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6169.0(10)
_cod_database_code               4322818