Crystal structure of 2-chloro-N'-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide, C14H9ClI2N2O2
Yu-Mei Hao; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 85–; doi:

data_8103077
_publ_section_title
;
 Crystal structure of
 2-chloro-N'-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide,
 C14H9ClI2N2O2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              85
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C14 H9 Cl I2 N2 O2'
_chemical_formula_weight         526.48
_chemical_name_systematic
; 
2-chloro-<i>N'</i>-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide, 
C~14~H~9~ClI~2~N~2~O~2~ 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.340(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.405(3)
_cell_length_b                   11.550(3)
_cell_length_c                   9.807(2)
_cell_measurement_reflns_used    1547
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     1631.6(6)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8112
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.023
_exptl_absorpt_correction_T_max  0.5001
_exptl_absorpt_correction_T_min  0.4581
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3084
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+1.2298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2021
_reflns_number_total             3084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3258.cff
_cod_data_source_block           1
_cod_original_cell_volume        1631.7(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               8103077