2,2'-[1,1'-(Heptane-1,7-diyldioxydinitrilo)diethylidyne]di-1-naphthol
Dong, Wen-Kui; Wu, Jian-Chao; Sun, Yin-Xia; Tong, Jun-Feng; Gong, Shang-Sheng; Acta Crystallographica Section E 65 (2009) o1627–; doi:10.1107/S1600536809022727

data_2222213
_publ_section_title
;
 2,2'-[1,1'-(Heptane-1,7-diyldioxydinitrilo)diethylidyne]di-1-naphthol
;
_journal_coeditor_code           AT2813
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1627
_journal_paper_doi               10.1107/S1600536809022727
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C31 H34 N2 O4'
_chemical_formula_moiety         'C31 H34 N2 O4'
_chemical_formula_sum            'C31 H34 N2 O4'
_chemical_formula_weight         498.60
_chemical_name_systematic
;
2,2'-[1,1'-(Heptane-1,7-diyldioxydinitrilo)diethylidyne]di-1-naphthol
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.999(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1670(12)
_cell_length_b                   30.992(3)
_cell_length_c                   8.0562(10)
_cell_measurement_reflns_used    1335
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.371
_cell_measurement_theta_min      2.629
_cell_volume                     2666.3(5)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6926
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2351
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                1294
_reflns_number_total             2351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2813.cif
_cod_data_source_block           I
_cod_original_cell_volume        2666.4(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2222213
_cod_database_fobs_code          2222213