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_4322820
_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 Rb 1+), (Cl 1-), 2.5(C4 H8 O2), 2(H2 O)'
_chemical_formula_sum            'C44 H68 Cl O14 Rb'
_chemical_formula_weight         941.90
_chemical_name_common
;bis(t-butylbenzo)benzo-21-crown-7 rubidium chloride complex,
 dioxane/water solvate
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                75.31(2)
_cell_angle_beta                 80.01(2)
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_cell_formula_units_Z            2
_cell_length_a                   11.687(3)
_cell_length_b                   12.800(4)
_cell_length_c                   17.680(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      10.2
_cell_volume                     2379.8(11)
_computing_cell_refinement       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_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
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_diffrn_reflns_theta_min         2.10
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.8967
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_exptl_absorpt_correction_type   empirical
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_exptl_crystal_density_meas      ?
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_refine_ls_R_factor_obs          0.0521
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+2.5499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1397
_refine_ls_wR_factor_obs         0.1172
_reflns_number_observed          4927
_reflns_number_total             7779
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9714908_3.cif
_cod_data_source_block           rbbb3
_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^)+(0.0546P)^2^+2.5499P] 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^)+(0.0546P)^2^+2.5499P] 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        2379.8(10)
_cod_database_code               4322820