Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis
Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood; Acta Crystallographica Section B 77 (2021) 1035–1047; doi:10.1107/S2052520621009124

data_2108894
_publ_section_title
;
 Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an
 experimental and theoretical electron density analysis
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1035
_journal_page_last               1047
_journal_paper_doi               10.1107/S2052520621009124
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'C6 H5 N O2, C6 H6 O3'
_chemical_formula_sum            'C12 H11 N O5'
_chemical_formula_weight         249.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v20.06             '
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6648(4)
_cell_length_b                   11.9321(3)
_cell_length_c                   12.9678(4)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.2
_cell_measurement_theta_min      2.27
_cell_volume                     2114.40(10)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.04235
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            101259
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         52.201
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0673 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.8999.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.243
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details 'Rogers (1981),  8469 Friedel pairs'
_refine_ls_abs_structure_Rogers  1.
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         19169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w =1/[1.223*\s^2^(Fo^2^)+0.0001*Yo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                19169
_reflns_number_total             19169
_reflns_threshold_expression     '>2.0 sigma(I)'
_cod_data_source_file            px5041sup1.cif
_cod_data_source_block           multipolar_MoPro
_cod_database_code               2108894
_publcif_datablock.id            {92b6ae7c-a2c6-4311-80ce-f7f591ff9229}
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.958