3,5,3',5'-Tetramethyl-<i>N</i>,<i>N</i>'-bis(salicylidene)biphenyl-4,4'-diamine
Xu, Li; Kim, Youngmee; Kim, Sung-Jin; Acta Crystallographica Section E 61 (2005) o3344–o3345; doi:10.1107/S1600536805029260

data_2207052
_publ_section_title
3,5,3',5'-Tetramethyl-<i>N</i>,<i>N</i>'-bis(salicylidene)biphenyl-4,4'-diamine
_journal_coeditor_code           RZ6110
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3344
_journal_page_last               o3345
_journal_paper_doi               10.1107/S1600536805029260
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C30 H28 N2 O2'
_chemical_formula_moiety         'C30 H28 N2 O2'
_chemical_formula_sum            'C30 H28 N2 O2'
_chemical_formula_weight         448.54
_chemical_name_systematic
;
3,5,3',5'-Tetramethyl-N,N'-bis(salicylidene)biphenyl-4,4'-diamine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.871(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.693(5)
_cell_length_b                   12.896(6)
_cell_length_c                   17.673(8)
_cell_measurement_reflns_used    661
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.12
_cell_measurement_theta_min      2.47
_cell_volume                     2436.8(19)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.1015
_diffrn_reflns_av_sigmaI/netI    0.1600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12159
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.214
_refine_ls_extinction_coef       0.0088(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0555P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                1897
_reflns_number_total             4289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6110.cif
_cod_data_source_block           I
_cod_original_cell_volume        2436.7(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2207052
_cod_database_fobs_code          2207052