In the pursuit of a ‘disappearing’ anhydrous phase of the antipyrine–dipicolinic acid (ANT–DPA) co-crystal: explained through relative stability and charge density analyses
Akram, Sehrish; Mehmood, Arshad; Noureen, Sajida; Ahmed, Maqsood; CrystEngComm 25 (2023) 6478–6488; doi:10.1039/D3CE00591G

data_7247600
_publ_section_title
;
 In the pursuit of a &#x2018;disappearing&#x2019; anhydrous phase of the
 antipyrine--dipicolinic acid (ANT--DPA) co-crystal: explained through
 relative stability and charge density analyses
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6478
_journal_page_last               6488
_journal_paper_doi               10.1039/D3CE00591G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C18 H19 N3 O6'
_chemical_formula_sum            'C18 H19 N3 O6'
_chemical_formula_weight         373.344
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2f6m3d
_audit_creation_method           'MoPro v21.01             '
_audit_update_record
;
2023-08-13 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 91.284(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   18.40870(10)
_cell_length_b                   8.0394(7)
_cell_length_c                   23.690(2)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.77
_cell_volume                     3505.1(4)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.045
_diffrn_measured_fraction_theta_max 1.045
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.04540
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6175
_diffrn_reflns_theta_full        31.64
_diffrn_reflns_theta_max         31.64
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         50750
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1308 before and 0.0882 after correction.
The Ratio of minimum to maximum transmission is 0.8140.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.646
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w =1/[9.5945*\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                4980
_reflns_number_total             6154
_reflns_threshold_expression     'I > 2 \s(I)'
_cod_data_source_file            d3ce00591g2.cif
_cod_data_source_block           I_ELMAM2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247599--7247600.cif.
;
_cod_database_code               7247600
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'