Crystal engineering of a new pharmaceutical polymorph of gallic acid monohydrate: a structural comparative study and chemical computational quantum investigations
Ghouari, Nasreddine; Benali-Cherif, Rim; Takouachet, Radhwane; Falek, Wahiba; Missaoui, Djallila; Rahmouni, Ali; Bendeif, El-Eulmi; Benali-Cherif, Nourredine; CrystEngComm 25 (2023) 6279–6290; doi:10.1039/D3CE00766A

data_7247478
_publ_section_title
;
 Crystal engineering of a new pharmaceutical polymorph of gallic acid
 monohydrate: a structural comparative study and chemical computational
 quantum investigations
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6279
_journal_page_last               6290
_journal_paper_doi               10.1039/D3CE00766A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C7 H8 O6'
_chemical_formula_weight         188.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-09-07 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                100.593(3)
_cell_angle_beta                 91.274(3)
_cell_angle_gamma                111.564(3)
_cell_formula_units_Z            4
_cell_length_a                   7.1034(6)
_cell_length_b                   7.4941(6)
_cell_length_c                   15.5567(12)
_cell_measurement_reflns_used    51111
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.911
_cell_measurement_theta_min      2.677
_cell_volume                     753.39(11)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51111
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.911
_diffrn_reflns_theta_min         2.677
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       Prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         8115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0505P)^2^+0.6060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6392
_reflns_number_total             8115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00766a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7247478.cif.'
_cod_database_code               7247478
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014-1
_shelx_res_checksum              2159