<i>N</i>'-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld surface analysis
Lee, See Mun; Halcovitch, Nathan R.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 73 (2017) 630–636; doi:10.1107/S2056989017004790

data_2242177
_publ_section_title
;
 <i>N</i>'-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]isonicotinohydrazide
 monohydrate: crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7669
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              630
_journal_page_last               636
_journal_paper_doi               10.1107/S2056989017004790
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C14 H12 Br N3 O2, H2 O'
_chemical_formula_moiety         'C14 H12 Br N3 O2, H2 O'
_chemical_formula_sum            'C14 H14 Br N3 O3'
_chemical_formula_weight         352.19
_chemical_name_common
;
<i>N</i>'-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]isonicotinohydrazide
monohydrate
;
_chemical_name_systematic
'<i>N</i>'-[(1<i>E</i>)-1-(5-Bromo-2-hydroxyphenyl)ethylidene]pyridine-4-carbohydrazide monohydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.604(3)
_cell_angle_beta                 84.299(3)
_cell_angle_gamma                72.447(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1123(2)
_cell_length_b                   7.7841(2)
_cell_length_c                   13.3011(5)
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7390
_cell_measurement_theta_min      3.3090
_cell_volume                     698.57(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001)
and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12875
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.485
_diffrn_reflns_theta_min         3.339
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.3270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                2679
_reflns_number_total             2774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7669sup1.cif
_cod_data_source_block           I
_cod_database_code               2242177
_cod_database_fobs_code          2242177
_shelx_estimated_absorpt_t_min   0.379
_shelx_estimated_absorpt_t_max   0.848
_shelx_hkl_checksum              83602
_shelx_res_checksum              73128