π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis
Pal, Rumpa; Jelsch, Christian; Momma, Koichi; Grabowsky, Simon; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622001457

data_2108956
_publ_contact_author
;
Dr. Christian Jelsch
Director of Research CNRS
CRM2   University of Lorraine
Nancy 54000 France
;
_publ_section_title
;
 \p-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine:
 static and dynamic charge density analysis
;
_journal_coeditor_code           PX5047SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622001457
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         '4(C7 H6 O5), (C4 H4 N2), 4(H2 O)'
_chemical_formula_sum            'C32 H36 N2 O24'
_chemical_formula_weight         832.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v21.06'
_cell_angle_alpha                92.440(4)
_cell_angle_beta                 96.223(4)
_cell_angle_gamma                112.469(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7242(8)
_cell_length_b                   9.00420(10)
_cell_length_c                   13.37690(10)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.95
_cell_measurement_theta_min      19.86
_cell_volume                     851.09(9)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.02127
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14250
_diffrn_reflns_theta_full        45.33
_diffrn_reflns_theta_max         45.33
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.99295
_exptl_absorpt_correction_T_min  0.98473
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;   
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13688
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_refine_ls_restrained_S_all      2.573
_refine_ls_R_factor_all          0.0309
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0284
_refine_ls_wR_factor_ref         0.0292
_reflns_number_gt                11776
_reflns_number_total             13688
_reflns_threshold_expression     'I > 2 \s(I)'
_cod_data_source_file            px5047sup1.cif
_cod_data_source_block           I
_cod_database_code               2108956
_cod_database_fobs_code 2108956