A 1:1:1 chloroform/tetrahydrofuran solvate of <i>p</i>-<i>tert</i>-butyltetrahomodioxacalix[4]arene
Thuéry, Pierre; Nierlich, Martine; Vicens, Jacques; Masci, Bernardo; Acta Crystallographica Section C 57 (2001) 70–71; doi:10.1107/S0108270100013329

data_2011725
_publ_section_title
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 A 1:1:1 chloroform/tetrahydrofuran solvate of
 <i>p</i>-<i>tert</i>-butyltetrahomodioxacalix[4]arene
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              70
_journal_page_last               71
_journal_paper_doi               10.1107/S0108270100013329
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C46 H60 O6 ,CHCl3 , C4 H8 O'
_chemical_formula_sum            'C51 H69 Cl3 O7'
_chemical_formula_weight         900.41
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   9.2248(5)
_cell_length_b                   17.6451(15)
_cell_length_c                   30.282(3)
_cell_measurement_reflns_used    35687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.69
_cell_volume                     4929.1(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
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SHELXTL (Sheldrick, 1999) and PARST97 (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .971
_diffrn_measured_fraction_theta_max .971
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0836
_diffrn_reflns_av_sigmaI/netI    .1256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            35687
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .235
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepipedic
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .25
_refine_diff_density_max         .710
_refine_diff_density_min         -.393
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9064
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      .966
_refine_ls_R_factor_all          .1356
_refine_ls_R_factor_gt           .0775
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1216P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2130
_reflns_number_gt                5464
_reflns_number_total             9064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1482.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2011725