(<i>E</i>,<i>E</i>)-1,2-Bis[3-(prop-2-yn-1-yloxy)benzylidene]hydrazine
Al-Mehana, Wisam Naji Atiyah; Yahya, Rosiyah; Sonsudin, Faridah; Lo, Kong Mun; Acta Crystallographica Section E 68 (2012) o2087–; doi:10.1107/S1600536812025524

data_2235620
_publ_section_title
;
 (<i>E</i>,<i>E</i>)-1,2-Bis[3-(prop-2-yn-1-yloxy)benzylidene]hydrazine
;
_journal_coeditor_code           SU2430
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2087
_journal_paper_doi               10.1107/S1600536812025524
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H16 N2 O2'
_chemical_formula_moiety         'C20 H16 N2 O2'
_chemical_formula_sum            'C20 H16 N2 O2'
_chemical_formula_weight         316.35
_chemical_melting_point_gt       401
_chemical_melting_point_lt       403
_chemical_name_systematic
;
(<i>E</i>,<i>E</i>)-1,2-Bis[3-(prop-2-yn-1-yloxy)benzylidene]hydrazine
;
_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                67.986(7)
_cell_angle_beta                 77.487(6)
_cell_angle_gamma                84.132(6)
_cell_formula_units_Z            1
_cell_length_a                   4.5700(3)
_cell_length_b                   9.4947(7)
_cell_length_c                   9.8920(8)
_cell_measurement_reflns_used    1636
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1258
_cell_measurement_theta_min      2.3097
_cell_volume                     388.37(5)
_computing_cell_refinement       '<i>CrysAlis Pro</i> (Agilent, 2012)'
_computing_data_collection       '<i>CrysAlis Pro</i> (Agilent, 2012)'
_computing_data_reduction        '<i>CrysAlis Pro</i> (Agilent, 2012)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  '<i>pubCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Agilent SuperNova Dual (Cu at zero) Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2956
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis Pro</i>; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             166
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0756P)^2^+0.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                1508
_reflns_number_total             1710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2430.cif
_cod_data_source_block           I
_cod_database_code               2235620
_cod_database_fobs_code          2235620