Acetone (2,6-dichlorobenzoyl)hydrazone: chains of π-stacked hydrogen-bonded dimers
Wardell, Solange M. S. V.; Souza, Marcus V. N. de; Wardell, James L.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section E 62 (2006) o2841–o2843; doi:10.1107/S1600536806020691

data_2209599
_publ_section_title
;
 Acetone (2,6-dichlorobenzoyl)hydrazone: chains of \p-stacked
 hydrogen-bonded dimers
;
_journal_coeditor_code           LH2095
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2841
_journal_page_last               o2843
_journal_paper_doi               10.1107/S1600536806020691
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H10 Cl2 N2 O'
_chemical_formula_moiety         'C10 H10 Cl2 N2 O'
_chemical_formula_sum            'C10 H10 Cl2 N2 O'
_chemical_formula_weight         245.10
_chemical_name_systematic
;
Acetone (2,6-dichlorobenzoyl)hydrazone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.609(2)
_cell_angle_beta                 80.822(2)
_cell_angle_gamma                89.033(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4980(3)
_cell_length_b                   8.1320(2)
_cell_length_c                   9.7759(3)
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     558.03(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Nonius, 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 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_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  0.0449
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.822
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_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
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_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.2175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0962
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_reflns_number_total             2568
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_database_code               2209599
_cod_database_fobs_code          2209599