<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-hydroxyphenyl)(phenyl)methylidene]-4-chlorobenzohydrazide
Zheng, Chang-Zheng; Ji, Chang-You; Chang, Xiu-Li; Acta Crystallographica Section E 65 (2009) o1944–; doi:10.1107/S1600536809027949

data_2222822
_publ_section_title
<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-hydroxyphenyl)(phenyl)methylidene]-4-chlorobenzohydrazide
_journal_coeditor_code           NG2613
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1944
_journal_paper_doi               10.1107/S1600536809027949
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H14 Br Cl N2 O2'
_chemical_formula_moiety         'C20 H14 Br Cl N2 O2'
_chemical_formula_sum            'C20 H14 Br Cl N2 O2'
_chemical_formula_weight         429.69
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-(5-Bromo-2-hydroxyphenyl)(phenyl)methylidene]-4-
chlorobenzohydrazide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.976(2)
_cell_angle_beta                 82.228(2)
_cell_angle_gamma                85.466(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3664(8)
_cell_length_b                   10.6894(11)
_cell_length_c                   12.3029(14)
_cell_measurement_reflns_used    1806
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.79
_cell_volume                     912.05(17)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1996)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1996)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1996)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4841
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.435
_refine_ls_extinction_coef       0.0051(11)
_refine_ls_extinction_expression Fc\^*\^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0366P)^2^+0.3768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                2467
_reflns_number_total             3189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2613.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2222822
_cod_database_fobs_code          2222822