Specific tetramethylammonium recognition drives general anion positioning in tandem sites of a deep cavitand
Kvasnica, Miroslav; Purse, Byron W.; New Journal of Chemistry 34 (2010) 1097–; doi:10.1039/c0nj00224k

data_7053571
_publ_section_title
;
 Specific tetramethylammonium recognition drives general anion positioning
 in tandem sites of a deep cavitand
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1097
_journal_paper_doi               10.1039/c0nj00224k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C92 H72 N8 O8, 4(C H4 O), 2(C H Cl3)'
_chemical_formula_sum            'C98 H90 Cl6 N8 O12'
_chemical_formula_weight         1784.44
_chemical_melting_point_gt       300
_chemical_name_common            'resorcin[4]arene cavitand'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.9960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3804(2)
_cell_length_b                   24.7338(4)
_cell_length_c                   29.2318(5)
_cell_measurement_reflns_used    473
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.35
_cell_volume                     8945.8(3)
_computing_cell_refinement       'Apex2/SAINT (Bruker)'
_computing_data_collection       'Apex2 (Bruker)'
_computing_data_reduction        'Apex2 (Bruker)'
_computing_molecular_graphics    'XSHELL (Bruker)'
_computing_publication_material  'Apex2/enCIFer (Bruker/CCDC)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 APEXII Diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            178241
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldric, G.M.(2009). SADABS Univ of G\"ottingen, Germany'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3708
_exptl_crystal_recrystallization_method
'slow evaporation from mixture chloroform methanol'
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.308
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         19012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.822
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1265P)^2^+23.3870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                14292
_reflns_number_total             19012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00224k.txt
_cod_data_source_block           msk_5_1m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 300' was changed to
'300' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7053571