5-Bromo-17-nitro-26,28-prop-2-enoxy-25,27-dipropoxycalix[4]arene
Hippius, Catharina; Würthner, Frank; Bolte, Michael; Acta Crystallographica Section E 65 (2009) o617–; doi:10.1107/S160053680900659X

data_2220971
_publ_section_title
;
 5-Bromo-17-nitro-26,28-prop-2-enoxy-25,27-dipropoxycalix[4]arene
;
_journal_coeditor_code           AT2726
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o617
_journal_paper_doi               10.1107/S160053680900659X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C40 H42 Br N O6'
_chemical_formula_moiety         'C40 H42 Br N O6'
_chemical_formula_sum            'C40 H42 Br N O6'
_chemical_formula_weight         712.66
_chemical_name_systematic
;
5-Bromo-17-nitro-26,28-prop-2-enoxy-25,27-dipropoxycalix[4]arene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.530(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.001(3)
_cell_length_b                   8.4963(14)
_cell_length_c                   19.909(3)
_cell_measurement_reflns_used    3120
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      3.5
_cell_volume                     3604.6(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1580
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9833
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.8805
_exptl_absorpt_correction_T_min  0.7477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.289
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                1538
_reflns_number_total             3366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2726.cif
_cod_data_source_block           I
_cod_original_cell_volume        3604.6(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220971
_cod_database_fobs_code          2220971