5,5'-Dimethoxy-2,2'-[(nonane-1,9-diyldioxy)bis(nitrilomethylidyne)]diphenol
Li, Li; Ma, Hong-Zheng; Gao, Su-Xia; Dong, Wen-Kui; Wu, Jian-Chao; Acta Crystallographica Section E 65 (2009) o2771–; doi:10.1107/S1600536809041038

data_2223837
_publ_section_title
;
 5,5'-Dimethoxy-2,2'-[(nonane-1,9-diyldioxy)bis(nitrilomethylidyne)]diphenol
;
_journal_coeditor_code           HG2576
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2771
_journal_paper_doi               10.1107/S1600536809041038
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H34 N2 O6'
_chemical_formula_moiety         'C25 H34 N2 O6'
_chemical_formula_sum            'C25 H34 N2 O6'
_chemical_formula_weight         458.54
_chemical_melting_point_gt       465
_chemical_melting_point_lt       467
_chemical_name_systematic
;
5,5'-Dimethoxy-2,2'-[(nonane-1,9-diyldioxy)bis(nitrilomethylidyne)]diphenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                65.5440(10)
_cell_angle_beta                 86.664(2)
_cell_angle_gamma                67.0850(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4701(10)
_cell_length_b                   11.1249(12)
_cell_length_c                   12.7602(14)
_cell_measurement_reflns_used    1465
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.596
_cell_measurement_theta_min      2.197
_cell_volume                     1236.7(2)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6463
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                2050
_reflns_number_total             4303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2576.cif
_cod_data_source_block           I
_cod_database_code               2223837
_cod_database_fobs_code          2223837