Structural Insights into Proton Conduction in Gallic Acid–Isoniazid Cocrystals
Kaur, Ramanpreet; Perumal, S. S. R. R.; Bhattacharyya, Aninda J.; Yashonath, S.; Guru Row, T. N.; Crystal Growth & Design 14 (2014) 423–; doi:10.1021/cg4018807

data_4517083
_publ_section_title
;
 Structural Insights into Proton Conduction in Gallic Acid--Isoniazid
 Cocrystals
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              423
_journal_paper_doi               10.1021/cg4018807
_journal_volume                  14
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C7 H6 O5, C6 H7 N3 O'
_chemical_formula_sum            'C13 H13 N3 O6'
_chemical_formula_weight         307.26
_chemical_name_common            'gallic acid isoniazid'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                93.376(8)
_cell_angle_beta                 98.452(9)
_cell_angle_gamma                107.854(10)
_cell_formula_units_Z            4
_cell_length_a                   8.7747(11)
_cell_length_b                   11.9694(12)
_cell_length_c                   13.4401(12)
_cell_measurement_reflns_used    189
_cell_measurement_temperature    433(2)
_cell_measurement_theta_max      20.1230
_cell_measurement_theta_min      3.6830
_cell_volume                     1320.9(3)
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97  (Sheldrick, 2008)'
_diffrn_ambient_temperature      433(2)
_diffrn_measured_fraction_theta_full 30.4405
_diffrn_measured_fraction_theta_max 0.7733
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25734
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.476
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  20.1230
_exptl_absorpt_correction_T_min  3.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            ' colourless'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' block'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0846
_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^)+(0.1203P)^2^+0.2008P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2491
_reflns_number_gt                2436
_reflns_number_total             4639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4018807_si_003.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2020-04-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C7 H6 O5), 2(C6 H7 N3 O)'
_cod_original_formula_sum        'C26 H26 N6 O12'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     614.53
_cod_database_code               4517083