6,6'-Diethoxy-2,2'-[4-methyl-1,2-phenylenebis(nitrilomethanylylidene)]diphenol acetonitrile monosolvate
Li, Lei; Zeng, Suyuan; Acta Crystallographica Section E 69 (2013) o1714–; doi:10.1107/S1600536813028845

data_2238739
_publ_section_title
;
 6,6'-Diethoxy-2,2'-[4-methyl-1,2-phenylenebis(nitrilomethanylylidene)]diphenol
 acetonitrile monosolvate
;
_journal_coeditor_code           HG5352
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1714
_journal_paper_doi               10.1107/S1600536813028845
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C25 H26 N2 O4, C2 H3 N'
_chemical_formula_moiety         'C25 H26 N2 O4, C2 H3 N'
_chemical_formula_sum            'C27 H29 N3 O4'
_chemical_formula_weight         459.53
_chemical_name_systematic
;
6,6'-Diethoxy-2,2'-[4-methyl-1,2-phenylenebis(nitrilomethanylylidene)]diphenol
acetonitrile monosolvate
;
_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                 106.891(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.580(3)
_cell_length_b                   24.999(7)
_cell_length_c                   8.995(3)
_cell_measurement_reflns_used    1236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.307
_cell_measurement_theta_min      2.314
_cell_volume                     2491.6(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1224
_diffrn_reflns_av_sigmaI/netI    0.1791
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            12206
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.2566
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                2242
_reflns_number_total             4387
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5352.cif
_cod_data_source_block           I
_cod_original_cell_volume        2491.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238739