Bis(calix[4]diquinone) Receptors: Cesium- and Rubidium-Selective Redox-Active Ionophores
Philip R. A. Webber; Paul D. Beer; George Z. Chen; Vitor Felix; Michael G. B. Drew; Journal of the American Chemical Society 125 (2003) 5774–5785; doi:10.1021/ja029740t

data_4113727
_publ_section_title
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 Bis(calix[4]diquinone) Receptors: Cesium- and Rubidium-Selective
 Redox-Active Ionophores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5774
_journal_page_last               5785
_journal_paper_doi               10.1021/ja029740t
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C97 H126 Cl9 O9.5'
_chemical_formula_weight         1763.03
_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                 90.330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.02(2)
_cell_length_b                   37.29(5)
_cell_length_c                   18.85(3)
_cell_measurement_reflns_used    12916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.35
_cell_measurement_theta_min      1.2
_cell_volume                     11261(3)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42788
_diffrn_reflns_theta_max         22.35
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         12916
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.106
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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          0.3008
_refine_ls_wR_factor_ref         0.3167
_reflns_number_gt                8820
_reflns_number_total             12916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029740tsi20021223_083431_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] 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^)+(0.2000P)^2^+0.0000P] 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        11260(27)
_cod_original_formula_sum        'C97 H126 Cl9 O9.50'
_cod_database_code               4113727