Comment on ‘Solution growth and thermal treatment of crystals lead to two new forms of 2-((2,6-dimethylphenyl)amino)benzoic acid’ by R. Hu, Y. Zhoujin, M. Liu, M. Zhang, S. Parkin, P. Zhou, J. Wang, F. Yu and S. Long, RSC Adv., 2018, 8, 15459
Salbego, Paulo R. S.; Orlando, Tainára; Martins, Marcos A. P.; RSC Advances 9 (2019) 28195–; doi:10.1039/C8RA07188H

data_7233787
_publ_section_title
;
 Comment on &#x2018;Solution growth and thermal treatment of crystals lead
 to two new forms of 2-((2,6-dimethylphenyl)amino)benzoic acid&#x2019; by
 R. Hu, Y. Zhoujin, M. Liu, M. Zhang, S. Parkin, P. Zhou, J. Wang, F. Yu
 and S. Long, RSC Adv., 2018, 8, 15459
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              28195
_journal_paper_doi               10.1039/C8RA07188H
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C7.50 H7.50 N0.50 O'
_chemical_formula_sum            'C7.5 H7.5 N0.5 O'
_chemical_formula_weight         120.64
_chemical_melting_point          ?
_chemical_name_common            '2-[(2,6-dimethylphenyl)amino]benzoic acid'
_chemical_name_systematic        '2-[(2,6-dimethylphenyl)amino]benzoic acid'
_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
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-08-13T15:32:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-08-13 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                72.496(10)
_cell_angle_beta                 83.728(9)
_cell_angle_gamma                73.792(17)
_cell_formula_units_Z            4
_cell_length_a                   7.5311(7)
_cell_length_b                   8.0960(9)
_cell_length_c                   11.1845(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71069
_cell_volume                     624.28(13)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0038
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2863
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         1.91
_diffrn_source                   graphite-monochromated
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.2
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.1123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0
_reflns_number_gt                2809
_reflns_number_total             2863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra07188h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C7.50 H7.50 N0.50 O'
_cod_database_code               7233787