Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions
Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini; IUCrJ 4 (2017) 812–823; doi:10.1107/S2052252517014658

data_1547814
_publ_section_title
;
 Thermomechanical effect in molecular crystals: the role of
 halogen-bonding interactions
;
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_page_first              812
_journal_page_last               823
_journal_paper_doi               10.1107/S2052252517014658
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C13 H9 Br Cl N3 O2'
_chemical_formula_sum            'C13 H9 Br Cl N3 O2'
_chemical_formula_weight         354.59
_chemical_melting_point          528
_chemical_name_common
(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide
_chemical_name_systematic
(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.116(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.651(2)
_cell_length_b                   10.446(3)
_cell_length_c                   15.680(4)
_cell_measurement_reflns_used    2117
_cell_measurement_temperature    368(2)
_cell_measurement_theta_max      28.881
_cell_measurement_theta_min      2.345
_cell_volume                     1413.3(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      368(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.962
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23004
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.881
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    3.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.354
_refine_ls_extinction_coef       0.236(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1107P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2117
_reflns_number_total             3582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ed5012.cif
_cod_data_source_block           Compound-C-Form-II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '528K' was changed to '528' - 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 
;
_cod_original_cell_volume        1413.3(7)
_cod_database_code               1547814
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2901
_shelx_hkl_checksum              83362