Engineering Solid-State Morphologies in Carbazole-Ethynylene Macrocycles
Aaron D. Finke; Dustin E. Gross; Amy Han; Jeffrey S. Moore; Journal of the American Chemical Society 133 (2011) 14063–14070; doi:10.1021/ja204795q

data_4106696
_publ_contact_author
; 
Jeffrey S. Moore 
University of Illinois 
School of Chemical Sciences, Box 55-5 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       jsmoore@illinois.edu
_publ_contact_author_fax         '1  217 244-0181'
_publ_contact_author_phone       '1  217 244 5289'
_publ_section_title
;
 Engineering Solid-State Morphologies in Carbazole-Ethynylene Macrocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14063
_journal_page_last               14070
_journal_paper_doi               10.1021/ja204795q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C100 H116 N4'
_chemical_formula_weight         1373.97
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 122.58
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.277(3)
_cell_length_b                   48.012(7)
_cell_length_c                   10.382(2)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.57
_cell_measurement_theta_min      3.67
_cell_volume                     8097(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37453
_diffrn_reflns_theta_full        69.79
_diffrn_reflns_theta_max         69.79
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.8324
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       prism
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         6992
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                6378
_reflns_number_total             6992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204795q_si_001_4.cif
_cod_data_source_block           3
_cod_original_cell_volume        8096(2)
_cod_database_code               4106696