25,27:26,28-Bis(3,9-dioxa-6-azaundecane-1,11-dioxy)calix[4]arene tetrahydrate
Kim, Jong Seung; Jensen, William P.; Lee, Chang-Hee; Lee, Jin-Ho; Kim, Moon-Jib; Kim, Jin-Gyu; Suh, Il-Hwan; Acta Crystallographica Section C 56 (2000) 379–381; doi:10.1107/S0108270199016327

data_2010731
_publ_section_title
;
 25,27:26,28-Bis(3,9-dioxa-6-azaundecane-1,11-dioxy)calix[4]arene
 tetrahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              379
_journal_page_last               381
_journal_paper_doi               10.1107/S0108270199016327
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C44 H54 N2 O8 , 4H2 O'
_chemical_formula_sum            'C44 H62 N2 O12'
_chemical_formula_weight         810.96
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.922(2)
_cell_length_b                   16.7908(16)
_cell_length_c                   16.453(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      12.539
_cell_measurement_theta_min      11.01
_cell_volume                     4398.6(13)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Johnson, 1976)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full .898
_diffrn_measured_fraction_theta_max .898
_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  .0000
_diffrn_reflns_av_sigmaI/netI    .0435
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4330
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          .73
_exptl_crystal_size_mid          .59
_exptl_crystal_size_min          .59
_refine_diff_density_max         .553
_refine_diff_density_min         -.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .994
_refine_ls_R_factor_all          .1239
_refine_ls_R_factor_gt           .0665
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0944P)^2^+2.5719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2050
_reflns_number_gt                2185
_reflns_number_total             3861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1433.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0944P)^2^+2.5719P] 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^)+(0.0944P)^2^+2.5719P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2010731
_cod_database_fobs_code          2010731