Crystal engineering, electron density analysis, and in situ variable temperature studies on co-crystal between nicotinic acid and gallic acid sesquihydrate
Iqbal, Infal; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood; CrystEngComm 25 (2023) 770–784; doi:10.1039/D2CE01149B

data_7246038
_publ_section_title
;
 Crystal engineering, electron density analysis, and in situ variable
 temperature studies on co-crystal between nicotinic acid and gallic acid
 sesquihydrate
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              770
_journal_page_last               784
_journal_paper_doi               10.1039/D2CE01149B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C7 H6 O5, C6 H5 N O2, 1.5(H2 O)'
_chemical_formula_sum            'C13 H14 N O8.5'
_chemical_formula_weight         640.479
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v20.06             '
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.673
_cell_angle_beta                 115.8370
_cell_angle_gamma                115.5560
_cell_formula_units_Z            4
_cell_length_a                   11.7567(3)
_cell_length_b                   11.7617(3)
_cell_length_c                   12.4158(3)
_cell_measurement_reflns_used    9126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.49
_cell_measurement_theta_min      2.46
_cell_volume                     1334.57(6)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_monochromator  'Helios mirror optics'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.03368
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34626
_diffrn_reflns_theta_full        55.05
_diffrn_reflns_theta_max         55.77
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9450.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_reflns         34626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w =1/[1.0233*\s^2^(Fo^2^)+0.0097*Yo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                27138
_reflns_number_total             34626
_reflns_threshold_expression     '>2.0 sigma(I)'
_cod_data_source_file            d2ce01149b2.cif
_cod_data_source_block           IAM_MoPro
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Analytical' was
changed to 'analytical' 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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7246035--7246043.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C26 H28 N2 O17'
_cod_original_formula_weight         640.479
_cod_original_formula_moiety         'C26 H28 N2 O17'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P -1'
_cod_database_code               7246038