Crystal structure of 2-chloro-N'-(2-methoxy- benzylidene)benzohydrazide, C15H13ClN2O2
Yu-Mei Hao; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 11–; doi:

data_8103089
_publ_section_title
;
 Crystal structure of 2-chloro-N'-(2-methoxy- benzylidene)benzohydrazide,
 C15H13ClN2O2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              11
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C15 H13 Cl N2 O2'
_chemical_formula_sum            'C15 H13 Cl N2 O2'
_chemical_formula_weight         288.72
_chemical_name_systematic
; 
2-chloro-<i>N'</i>-(2-methoxybenzylidene)benzohydrazide, 
C~15~H~13~ClN~2~O~2~
;
_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                107.587(2)
_cell_angle_beta                 95.724(2)
_cell_angle_gamma                93.646(2)
_cell_formula_units_Z            2
_cell_length_a                   4.9555(10)
_cell_length_b                   11.540(2)
_cell_length_c                   12.782(3)
_cell_measurement_reflns_used    1637
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.8
_cell_volume                     689.9(2)
_computing_cell_refinement       <i>SAINT</i>
_computing_data_collection       <i>SMART</i>
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics    <i>SHELXTL</i>
_computing_publication_material  <i>SHELXTL</i>
_computing_structure_refinement  '<i>SHELXL</i>-97 [12]'
_computing_structure_solution    '<i>SHELXS</i>-97 [11]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5636
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.9285
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                2108
_reflns_number_total             2938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3274.cff
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103089