Two-Dimensional Scaffolds for the Parallel Alignment of Rod-Shaped Conjugated Molecules
Zhenzhen Dong; Xiaozhong Liu; Glenn P. A. Yap; Joseph M. Fox; Journal of Organic Chemistry 72 (2007) 617–625; doi:10.1021/jo062261i

data_4022728
_publ_section_title
;
 Two-Dimensional Scaffolds for the Parallel Alignment of Rod-Shaped
 Conjugated Molecules
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              617
_journal_page_last               625
_journal_paper_doi               10.1021/jo062261i
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C81 H93 Cl2 N9 O14'
_chemical_formula_weight         1487.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.345(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.719(2)
_cell_length_b                   15.941(3)
_cell_length_c                   34.242(5)
_cell_measurement_temperature    120(2)
_cell_volume                     7968(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            41323
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9707
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.619
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         12051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.619
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0839
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2450
_reflns_number_gt                9281
_reflns_number_total             12051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo062261isi20061101_013737.cif
_cod_data_source_block           joef019
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4022728