25,27-(6-Tosyl-3,9-dioxa-6-azaundecane-1,11-diyldioxy)-26,28-(3,6,9-trioxaundecane-1,11-diyldioxy)calix[4]arene
Kim, Jong Seung; Lee, Won Ku; Rim, Jeong Ah; Jensen, William P.; Lee, Jin-Ho; Kim, Moon-Jib; Kim, Jin-Gyu; Suh, Il-Hwan; Acta Crystallographica Section C 56 (2000) 1369–1371; doi:10.1107/S0108270100010921

data_2011484
_publ_section_title
25,27-(6-Tosyl-3,9-dioxa-6-azaundecane-1,11-diyldioxy)-26,28-(3,6,9-trioxaundecane-1,11-diyldioxy)calix[4]arene
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1369
_journal_page_last               1371
_journal_paper_doi               10.1107/S0108270100010921
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C51 H59 N O11 S'
_chemical_formula_weight         894.05
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.340(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.547(2)
_cell_length_b                   10.922(3)
_cell_length_c                   19.4876(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      13.44
_cell_measurement_theta_min      11.45
_cell_volume                     4601.7(14)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0469
_diffrn_reflns_av_sigmaI/netI    .1195
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8225
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .133
_exptl_absorpt_correction_T_max  .9805
_exptl_absorpt_correction_T_min  .9330
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
Number of psi-scan sets used was 1.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .15
_refine_diff_density_max         .573
_refine_diff_density_min         -.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          .2033
_refine_ls_R_factor_gt           .0808
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0680P)^2^+2.5027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2063
_reflns_number_gt                3475
_reflns_number_total             8018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4601.6(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011484
_cod_database_fobs_code          2011484