Alkylene-Chain Effect on Microwire Growth and Crystal Packing of π-Moieties
Ding, Lin; Li, Hai-Bin; Lei, Ting; Ying, Han-Ze; Wang, Rui-Bo; Zhou, Yan; Su, Zhong-Min; Pei, Jian; Chemistry of Materials 24 (2012) 1944–; doi:10.1021/cm300747v

data_4001963
_publ_section_title
;
 Alkylene-Chain Effect on Microwire Growth and Crystal Packing of
 \p-Moieties
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1944
_journal_paper_doi               10.1021/cm300747v
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C69 H48 Cl6 N2 O8'
_chemical_formula_weight         1245.79
_space_group_IT_number           2
_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                110.149(7)
_cell_angle_beta                 90.272(4)
_cell_angle_gamma                91.206(4)
_cell_formula_units_Z            2
_cell_length_a                   13.507(4)
_cell_length_b                   14.759(5)
_cell_length_c                   15.313(5)
_cell_measurement_temperature    113(2)
_cell_volume                     2865.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(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     0.71070
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29643
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9245
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0052(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         10093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+1.7581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                7290
_reflns_number_total             10093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            DFAI-C3.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2864.7(15)
_cod_database_code               4001963