Rietveld refinement of the cocrystal 2,4-dihydroxybenzoic acid–<i>N</i>'-(propan-2-ylidene)nicotinohydrazide (1/1)
Lapidus, Saul H.; Lemmerer, Andreas; Bernstein, Joel; Stephens, Peter W.; Acta Crystallographica Section C 68 (2012) o335–o337; doi:10.1107/S0108270112029022

data_2018614
_publ_section_title
;
 Rietveld refinement of the cocrystal 2,4-dihydroxybenzoic
 acid--<i>N</i>'-(propan-2-ylidene)nicotinohydrazide (1/1)
;
_journal_coeditor_code           FA3277
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o335
_journal_page_last               o337
_journal_paper_doi               10.1107/S0108270112029022
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H11 N3 O , C7 H6 O4'
_chemical_formula_moiety         'C9 H11 N3 O, C7 H6 O4'
_chemical_formula_sum            'C16 H17 N3 O5'
_chemical_formula_weight         331.33
_chemical_name_systematic
;
2,4-dihydroxybenzoic acid--<i>N</i>'-(propan-2-ylidene)nicotinohydrazide (1/1)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.760(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5813(3)
_cell_length_b                   22.7241(7)
_cell_length_c                   8.8506(3)
_cell_measurement_temperature    295
_cell_volume                     1717.17(10)
_computing_cell_refinement       'TOPAS-Academic (Coelho, 2003)'
_computing_data_collection       'SPEC (Reference needed)'
_computing_data_reduction        'TOPAS-Academic (Coelho, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'TOPAS-Academic (Coelho, 2007)'
_computing_structure_solution    'TOPAS-Academic (Coelho, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Huber [Model?] diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6999
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.282
_pd_block_diffractogram_id       NP254
_pd_char_colour                  white
_pd_instr_location
;
Beamline X16C, National Synchrotron Light Source, Brookhaven National
Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        35.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        6401
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        35.0
_pd_proc_2theta_range_min        3.0
_pd_proc_ls_background_function
;
two Pearson--Voight peaks and Chebyshev polynomial with eight coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple axial model function with Rp = 9999, Rs = 330 in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.03827
_pd_proc_ls_prof_wR_expected     0.03048
_pd_proc_ls_prof_wR_factor       0.04495
_pd_proc_wavelength              0.6999
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              8
_pd_spec_size_equat              1.5
_refine_ls_goodness_of_fit_all   1.475
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     67
_refine_ls_shift/su_max          0.001339
_refine_ls_weighting_details     1/\s^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            fa3277.cif
_cod_data_source_block           I
_cod_original_cell_volume        1717.16(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018614