Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals
Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini; IUCrJ 4 (2017) –; doi:10.1107/S2052252517004043

data_1545685
_publ_section_title
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 Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient
 effect of polymorphic crystals
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_journal_issue                   3
_journal_name_full               IUCrJ
_journal_page_first
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_journal_paper_doi               10.1107/S2052252517004043
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C14 H10 I2 N2 O2'
_chemical_formula_sum            'C14 H10 I2 N2 O2'
_chemical_formula_weight         492.04
_chemical_melting_point          527
_chemical_name_common
((E)-4-((3,5-Diiodo-2-Hydroxybenzylidene)amino)benzamide
_chemical_name_systematic
((E)-4-((3,5-Diiodo-2-Hydroxybenzylidene)amino)benzamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                81.239(2)
_cell_angle_beta                 84.450(2)
_cell_angle_gamma                72.336(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4678(6)
_cell_length_b                   9.6066(7)
_cell_length_c                   9.6522(7)
_cell_measurement_reflns_used    2675
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.601
_cell_measurement_theta_min      2.244
_cell_volume                     738.36(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32730
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    4.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+1.5168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2675
_reflns_number_total             3409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lq5003.cif
_cod_data_source_block           CompoundC
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '527K' was changed to '527' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_database_code               1545685
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72960
_shelx_hkl_checksum              50754