Crystal structure of (E)-N′-(5-bromo-2-hydroxybenzylidene)nicotinohydrazide monohydrate
Sravya, S.; Sruthy, S.; Aiswarya, N.; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 734–; doi:10.1107/S2056989015009627

data_2019971
_publ_section_title
;
 Crystal structure of
 (E)-N&#x2032;-(5-bromo-2-hydroxybenzylidene)nicotinohydrazide monohydrate
;
_journal_coeditor_code           SU5132
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              734
_journal_paper_doi               10.1107/S2056989015009627
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H10 Br N3 O2, H2 O'
_chemical_formula_moiety         'C13 H10 Br N3 O2, H2 O'
_chemical_formula_sum            'C13 H12 Br N3 O3'
_chemical_formula_weight         338.17
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(5-Bromo-2-hydroxybenzylidene)nicotinohydrazide
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90.226(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1623(7)
_cell_length_b                   12.5953(9)
_cell_length_c                   13.2510(8)
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.526
_cell_measurement_theta_min      2.895
_cell_volume                     1362.28(17)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2010)
and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7570
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.974
_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.349
_refine_ls_extinction_coef       0.0129(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                2233
_reflns_number_total             3331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5132sup1.cif
_cod_data_source_block           I
_cod_database_code               2019971
_cod_database_fobs_code          2019971
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.518
_shelx_hkl_checksum              27137
_shelx_res_checksum              86905
_shelxl_version_number           2.014