(1<i>E</i>,1'<i>E</i>)-4,4'-[1,1'-(Hydrazine-1,2-diylidene)bis(ethan-1-yl-1-ylidene)]diphenol dihydrate
Chantrapromma, Suchada; Jansrisewangwong, Patcharaporn; Chanawanno, Kullapa; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o2221–o2222; doi:10.1107/S1600536811029679

data_2231557
_publ_section_title
;
 (1<i>E</i>,1'<i>E</i>)-4,4'-[1,1'-(Hydrazine-1,2-diylidene)bis(ethan-1-yl-1-ylidene)]diphenol
 dihydrate
;
_journal_coeditor_code           IS2750
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2221
_journal_page_last               o2222
_journal_paper_doi               10.1107/S1600536811029679
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H16 N2 O2, 2H2 O'
_chemical_formula_moiety         'C16 H16 N2 O2, 2(H2 O)'
_chemical_formula_sum            'C16 H20 N2 O4'
_chemical_formula_weight         304.34
_chemical_melting_point_gt       377
_chemical_melting_point_lt       379
_chemical_name_common
;
(1<i>E</i>,1'<i>E</i>)-4,4'-[1,1'-(Hydrazine-1,2-diylidene)bis(ethan-1-
yl-1-ylidene)]diphenol dihydrate
;
_chemical_name_systematic
;
4-[(1<i>E</i>)-1-[(<i>E</i>)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazin-
1-ylidene]ethyl]phenol
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.85220(10)
_cell_length_b                   5.51510(10)
_cell_length_c                   17.8918(3)
_cell_measurement_reflns_used    2129
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.40
_cell_volume                     734.62(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8010
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.4114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1903
_reflns_number_total             2129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2750.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231557
_cod_database_fobs_code          2231557