Octaanisyl Cavitands and a Related Caviplex
Trueblood, K. N.; Maverick, E. F.; Knobler, C. B.; Goldberg, I.; Acta Crystallographica Section C 51 (1995) 894–904; doi:10.1107/S0108270194013594

data_2003448
_publ_section_title
;
 Octaanisyl Cavitands and a Related Caviplex
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              894
_journal_page_last               904
_journal_paper_doi               10.1107/S0108270194013594
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Cram et al. (1987)'
_chemical_formula_structural     'C56 H48 O8'
_chemical_formula_sum            'C56 H48 O8'
_chemical_formula_weight         849.0
_chemical_name_systematic
;41,42,43,44,45,46,47,48-Octamethoxynonacyclo(35.3.1.1^2,6^.1^7,11^.1^12,16^.1^
17,21^.1^22,26^.1^27,31^.1^32,36^)octatetraconta-1(41),2,4,6(42),7,9,11(43),12,
14,16(44),17,19,21(45),22,24,26(46),27,29,31(47),32,34,36(48),37,39
-tetracosaene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.12(2)
_cell_angle_beta                 83.61(2)
_cell_angle_gamma                87.60(2)
_cell_formula_units_Z            2
_cell_length_a                   7.924(2)
_cell_length_b                   11.433(3)
_cell_length_c                   25.541(6)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     2257.7(10)
_computing_cell_refinement       'Syntex P\=1 software'
_computing_data_collection       'Syntex P\=1 software'
_computing_data_reduction        CARESS
_computing_molecular_graphics    'ORTEP, PLUTO'
_computing_publication_material  'local programs'
_computing_structure_refinement  'UCLA FMLS, SHELX76'
_computing_structure_solution    MULTAN
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Syntex P\=1 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  unknown
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8012
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         0.8
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       'plates and prisms'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.21
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_hydrogen_treatment
; H riding on attached C, or as part of
rigid CH~3~ group, C-H 1.08\%A, <u^2^~H~> fixed
at U~eq~(attached C) + 0.01\%A^2^
;
_refine_ls_matrix_type           'two blocks'
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_refine_ls_number_reflns         4918
_refine_ls_R_factor_all          0.191
_refine_ls_R_factor_obs          0.112
_refine_ls_shift/esd_max         0.14
_refine_ls_shift/esd_mean        0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.109
_refine_ls_wR_factor_obs         0.096
_reflns_number_observed          4918
_reflns_number_total             8012
_reflns_observed_criterion       'F > 2sigma(F)'
_cod_data_source_file            fg1015.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0002F^2^]' 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^(F) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2257.6(10)
_cod_database_code               2003448