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_4118267
_publ_contact_author_email       schweizer@org.chem.ethz.ch
_publ_contact_author_name        'B. Schweizer'
_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_moiety         'C62 H44 N4, C H Cl3'
_chemical_formula_sum            'C63 H45 Cl3 N4'
_chemical_formula_weight         964.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.431(5)
_cell_angle_beta                 95.060(4)
_cell_angle_gamma                94.026(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8876(10)
_cell_length_b                   16.169(2)
_cell_length_c                   17.719(2)
_cell_measurement_reflns_used    1694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.45
_cell_volume                     2378.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Platon, Ortep'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
'OLEX2 (Dolomanov, 2009), SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.1508
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20852
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       rod
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10805
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2371
_reflns_number_gt                4883
_reflns_number_total             10805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3038905_si_003.cif
_cod_data_source_block           sc262811_0m
_cod_database_code               4118267