2,2'-[(Propane-1,3-diyldinitrilo)bis(phenylmethylidyne)]diphenol
Black, Robert S.; Billing, David G.; Bartyzel, Agata; Cukrowska, Ewa; Acta Crystallographica Section E 66 (2010) o1002–o1003; doi:10.1107/S1600536810011189

data_2225645
_publ_section_title
;
 2,2'-[(Propane-1,3-diyldinitrilo)bis(phenylmethylidyne)]diphenol
;
_journal_coeditor_code           LH5012
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1002
_journal_page_last               o1003
_journal_paper_doi               10.1107/S1600536810011189
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H26 N2 O2'
_chemical_formula_moiety         'C29 H26 N2 O2'
_chemical_formula_sum            'C29 H26 N2 O2'
_chemical_formula_weight         434.52
_chemical_name_systematic
;
2,2'-[(Propane-1,3-diyldinitrilo)bis(phenylmethylidyne)]diphenol
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 119.086(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.226(2)
_cell_length_b                   8.2303(9)
_cell_length_c                   18.642(2)
_cell_measurement_reflns_used    21350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.05
_cell_volume                     2443.8(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXSL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21350
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+0.2258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                3749
_reflns_number_total             5896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5012.cif
_cod_data_source_block           I
_cod_original_cell_volume        2443.7(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225645
_cod_database_fobs_code          2225645