5-Chloro-2-nitrobenzaldehyde isonicotinoylhydrazone: a three-dimensional framework built from N—H···N and C—H···O hydrogen bonds
Wardell, Solange M. S. V.; Souza, Marcus V. N. de; Wardell, James L.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section E 62 (2006) o3361–o3363; doi:10.1107/S1600536806026420

data_2209940
_publ_section_title
;
 5-Chloro-2-nitrobenzaldehyde isonicotinoylhydrazone: a
 three-dimensional framework built from N---H&#x00B7;&#x00B7;&#x00B7;N
 and C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_coeditor_code           LH2127
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3361
_journal_page_last               o3363
_journal_paper_doi               10.1107/S1600536806026420
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H9 Cl N4 O3'
_chemical_formula_moiety         'C13 H9 Cl N4 O3'
_chemical_formula_sum            'C13 H9 Cl N4 O3'
_chemical_formula_weight         304.69
_chemical_name_systematic
;
5-Chloro-2-nitrobenzaldehyde isonicotinoylhydrazone
;
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.383(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0597(2)
_cell_length_b                   10.4797(4)
_cell_length_c                   15.4798(6)
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.35
_cell_volume                     1296.63(8)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0529
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17385
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_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0817P)^2^+0.1350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1425
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_reflns_number_total             2980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2127.cif
_cod_data_source_block           I
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_cod_database_code               2209940
_cod_database_fobs_code          2209940