Closing the cavity: reactive and light switchable dienone-ether macrocycles
Higham, Luke T.; Scott, Janet L.; Strauss, Christopher R.; CrystEngComm 12 (2010) 2803–; doi:10.1039/b926132j

data_7212381
_publ_section_title
;
 Closing the cavity: reactive and light switchable dienone-ether
 macrocycles
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2803
_journal_paper_doi               10.1039/b926132j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '(C45 H42 O6)0.5 (C H Cl3)'
_chemical_formula_sum            'C23.5 H22 Cl3 O3'
_chemical_formula_weight         458.76
_chemical_name_common
;
(1E,11E,16Z,27Z)-3,4:9,10:18,19:25,26-Tetrabenzo-5,8,20,24-
tetraoxa-tricyclo(26.3.1.1(12,16))tritriaconta-1,3,9,11,16,18,25,27-
octaene-32,33-dione chloroform solvate
;
_chemical_name_systematic
;(1E,11E,16Z,27Z)-3,4:9,10:18,19:25,26-Tetrabenzo-5,8,20,24-tetraoxa-
tricyclo[26.3.1.1(12,16)]tritriaconta-1,3,9,11,16,18,25,27-octaene-32,33-dione
chloroform solvate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 91.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2347(5)
_cell_length_b                   9.1731(3)
_cell_length_c                   16.4115(7)
_cell_measurement_temperature    298(2)
_cell_volume                     2292.25(15)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_sigmaI/netI    0.1597
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22762
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.48
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.8495
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.3581
_refine_ls_R_factor_gt           0.1515
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4033
_refine_ls_wR_factor_ref         0.4895
_reflns_number_gt                1393
_reflns_number_total             5042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926132j.txt
_cod_data_source_block           E,E,Z,Z_2_CHCl3
_cod_original_cell_volume        2292.25(14)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C23.50 H22 Cl3 O3'
_cod_database_code               7212381