Locked planarity: a strategy for tailoring ladder-type π-conjugated anilido-pyridine boron difluorides.
Hao, Qingshan; Yu, Shuai; Li, Shayu; Chen, Jinping; Zeng, Yi; Yu, Tianjun; Yang, Guoqiang; Li, Yi; The Journal of organic chemistry 79 (2014) 459–464; doi:10.1021/jo402583y

data_4029074
_publ_section_title
;
 Locked planarity: a strategy for tailoring ladder-type \p-conjugated
 anilido-pyridine boron difluorides.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              459
_journal_page_last               464
_journal_paper_doi               10.1021/jo402583y
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C44 H50 N4'
_chemical_formula_weight         634.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           22
_symmetry_space_group_name_Hall  'F 2 2'
_symmetry_space_group_name_H-M   'F 2 2 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.821(3)
_cell_length_b                   27.947(6)
_cell_length_c                   36.187(7)
_cell_measurement_temperature    173(2)
_cell_volume                     17011(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12239
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_correction_T_min  0.9775
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   4(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     624
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1215P)^2^+14.1014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                5028
_reflns_number_total             6923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo402583y_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        17012(6)
_cod_database_code               4029074