(1<i>E</i>,2<i>E</i>)-1,2-Bis[(1-benzyloxymethyl-1<i>H</i>-indol-3-yl)methylidene]hydrazine
Myers, Jacob A.; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 68 (2012) o3158–; doi:10.1107/S1600536812042493

data_2236539
_publ_section_title
;
 (1<i>E</i>,2<i>E</i>)-1,2-Bis[(1-benzyloxymethyl-1<i>H</i>-indol-3-yl)methylidene]hydrazine
;
_journal_coeditor_code           PK2449
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3158
_journal_paper_doi               10.1107/S1600536812042493
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C34 H30 N4 O2'
_chemical_formula_sum            'C34 H30 N4 O2'
_chemical_formula_weight         526.62
_chemical_name_systematic
;
(1<i>E</i>,2<i>E</i>)-1,2-Bis[(1-benzyloxymethyl-1<i>H</i>-indol-
3-yl)methylidene]hydrazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.672(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8518(10)
_cell_length_b                   7.9663(9)
_cell_length_c                   13.6810(12)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.546
_cell_volume                     1361.0(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4340
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL Scalepack; Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.250
_refine_ls_extinction_coef       0.0062(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.2490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                1481
_reflns_number_total             2678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2449.cif
_cod_data_source_block           I
_cod_database_code               2236539
_cod_database_fobs_code          2236539