5,11,17,23-Tetra-tert-butyl-26,28-dihydroxy-25,27-bis[2-(p-nitrobenzylidene-amino)ethoxy]calix[4]arene
Zhang, Wen-Chun; Chen, Xue-An; Zhao, Ling; Huang, Zhi-Tang; Acta Crystallographica Section C 53 (1997) 1644–1647; doi:10.1107/S010827019700961X

data_2006675
_publ_section_title
5,11,17,23-Tetra-tert-butyl-26,28-dihydroxy-25,27-bis[2-(p-nitrobenzylidene-amino)ethoxy]calix[4]arene
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1644
_journal_page_last               1647
_journal_paper_doi               10.1107/S010827019700961X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C62 H72 N4 O8'
_chemical_formula_structural
'(C4 H9)4 (C6 H2)4 (C H2)4 (O H)2 (O C H2 C H2 N C H C6 H4 N O2)2'
_chemical_formula_sum            'C62 H72 N4 O8'
_chemical_formula_weight         1001.24
_chemical_name_systematic
'5,11,17,23-Tetra-tert-butyl-25, 27-bis[2-(p-nitrobenzalamino)ethoxy]-26,28-dihydroxycalix[4]arene'
_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                88.722(12)
_cell_angle_beta                 77.38(2)
_cell_angle_gamma                66.64(2)
_cell_formula_units_Z            2
_cell_length_a                   12.702(3)
_cell_length_b                   14.653(3)
_cell_length_c                   17.715(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     2946.1(11)
_computing_data_collection       'P3/P4-PC Software (Siemens, 1991)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'XSCANS (Fait, 1991)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12260
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.256
_refine_ls_extinction_coef       0.0173(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.852
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10351
_refine_ls_R_factor_obs          0.0626
_refine_ls_shift/esd_max         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0910P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1862
_refine_ls_wR_factor_obs         0.1527
_reflns_number_observed          4216
_reflns_number_total             10351
_reflns_observed_criterion       >2sigma(I)
_cod_database_code               2006675