Bis[4-(salicylideneamino)phenyl]methane
Henrik Birkedal; Philip Pattison; Acta Crystallographica Section C 62 (2006) o139–o141; doi:10.1107/S0108270106003283

data_2014349
_publ_section_title
;
 Bis[4-(salicylideneamino)phenyl]methane
;
_journal_coeditor_code           GG1307
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o139
_journal_page_last               o141
_journal_paper_doi               10.1107/S0108270106003283
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H22 N2 O2'
_chemical_formula_moiety         'C27 H22 N2 O2'
_chemical_formula_sum            'C27 H22 N2 O2'
_chemical_formula_weight         406.47
_chemical_name_common
;
Bis[4-(salicylideneamino)phenyl]methane
;
_chemical_name_systematic
;
2,2'-[methylenedi-p-phenylenebis(nitrilomethylidyne)]diphenol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.496(7)
_cell_length_b                   4.6030(9)
_cell_length_c                   12.231(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2046.7(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2000)'
_computing_data_collection       'MAR345 Software (Marresearch, 2005)'
_computing_data_reduction        'CrysAlis RED and XPREP (Siemens, 1996)'
_computing_molecular_graphics    'XP (Siemens, 1996)'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  MAR345
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator
; Si(111) double crystal monochromator with bent second crystal for
sagittal focusing
;
_diffrn_radiation_source         'bending magnet 1 at ESRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5072
_diffrn_reflns_theta_full        29.86
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0562
_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^)+(0.09P)^2^+1.25P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                1820
_reflns_number_total             1954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1307.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014349
_cod_database_fobs_code          2014349