Solid-State Photopolymerization of a Shape-Persistent Macrocycle with Two 1,8-Diazaanthracene Units in a Single Crystal
Ming Li; A. Dieter Schlüter; Junji Sakamoto; Journal of the American Chemical Society 134 (2012) 11721–11725; doi:10.1021/ja3038905

data_4118269
_publ_section_title
;
 Solid-State Photopolymerization of a Shape-Persistent Macrocycle with Two
 1,8-Diazaanthracene Units in a Single Crystal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11721
_journal_page_last               11725
_journal_paper_doi               10.1021/ja3038905
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C188 H68 Cl28 N12 O5'
_chemical_formula_weight         3567.14
_chemical_name_systematic
; 
 ? 
;
_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                 131.806(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3446(8)
_cell_length_b                   29.3622(16)
_cell_length_c                   16.6429(6)
_cell_measurement_temperature    100(2)
_cell_volume                     8139.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67156
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_correction_T_min  0.8486
_exptl_crystal_density_diffrn    2.911
_exptl_crystal_F_000             7184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.756
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.756
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          14.018
_refine_ls_shift/su_mean         0.152
_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          0.3910
_refine_ls_wR_factor_ref         0.4261
_reflns_number_gt                6595
_reflns_number_total             9374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3038905_si_005.cif
_cod_data_source_block           mo_sc210312_0ma
_cod_original_cell_volume        8139.2(6)
_cod_database_code               4118269