Crystal structure of 2-chloro-N'-(2-hydroxy-3,5-dichlorobenzylidene)benzohydrazide — methanol (1:1), C14H9Cl3N2O2 · CH3OH
Yu-Mei Hao; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 47–; doi:

data_8103084
_publ_section_title
;
 Crystal structure of
 2-chloro-N'-(2-hydroxy-3,5-dichlorobenzylidene)benzohydrazide ---
 methanol (1:1), C14H9Cl3N2O2 &#x00B7; CH3OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              47
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C14 H9 Cl3 N2 O2, C H4 O'
_chemical_formula_sum            'C15 H13 Cl3 N2 O3'
_chemical_formula_weight         375.62
_chemical_name_systematic
; 
2-chloro-<i>N'</i>-(2-hydroxy-3,5-dichlorobenzylidene)benzohydrazide 
methanol solvate, C~14~H~9~Cl~3~N~2~O~2~.CH~3~OH 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.516(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.172(3)
_cell_length_b                   9.713(3)
_cell_length_c                   15.671(4)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.4
_cell_volume                     1689.5(8)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10319
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.9113
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0398P)^2^+0.5666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2545
_reflns_number_total             3661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3266.cff
_cod_data_source_block           2
_cod_original_cell_volume        1689.6(8)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               8103084