Crystal structure of 3-chloro-N'-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide methanol solvate, C14H9ClI2N2O2 · CH3OH
Yu-Mei Hao; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 13–; doi:

data_8103090
_publ_section_title
;
 Crystal structure of
 3-chloro-N'-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide methanol
 solvate, C14H9ClI2N2O2 &#x00B7; CH3OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              13
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C14 H9 Cl I2 N2 O2, C H4 O'
_chemical_formula_sum            'C15 H13 Cl I2 N2 O3'
_chemical_formula_weight         558.52
_chemical_name_systematic
; 
3-chloro-<i>N'</i>-(2-hydroxy-3,5-diiodobenzylidene)benzohydrazide 
methanol solvate, C~14~H~9~ClI~2~N~2~O~2~.CH~3~OH 
 
;
_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                95.600(2)
_cell_angle_beta                 109.723(2)
_cell_angle_gamma                98.840(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0569(15)
_cell_length_b                   9.4784(16)
_cell_length_c                   11.3428(19)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.6
_cell_volume                     893.9(3)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6937
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    3.682
_exptl_absorpt_correction_T_max  0.4047
_exptl_absorpt_correction_T_min  0.3854
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0230P)^2^+0.8142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                2509
_reflns_number_total             3777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3275.cff
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8103090