Crystal water as the molecular glue for obtaining different co-crystal ratios: the case of gallic acid tris-caffeine hexahydrate
Vella-Zarb, L.; Baisch, U.; Acta Crystallographica Section E 74 (2018) 559–562; doi:10.1107/S2056989018004528

data_2242434
_publ_section_title
;
 Crystal water as the molecular glue for obtaining different co-crystal
 ratios: the case of gallic acid tris-caffeine hexahydrate
;
_journal_coeditor_code           LH5871
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              559
_journal_page_last               562
_journal_paper_doi               10.1107/S2056989018004528
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C7 H6 O5, 3C8 H10 N4 O2, 6H2 O'
_chemical_formula_moiety         'C7 H6 O5, 3(C8 H10 N4 O2), 6(H2 O)'
_chemical_formula_sum            'C31 H48 N12 O17'
_chemical_formula_weight         860.81
_chemical_name_systematic        'Gallic Acid Tris-Caffeine hexahydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.865(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.5434(3)
_cell_length_b                   6.79456(11)
_cell_length_c                   18.1390(4)
_cell_measurement_reflns_used    27647
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      29.6159
_cell_measurement_theta_min      2.9980
_cell_volume                     1905.21(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38532
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.616
_diffrn_reflns_theta_min         2.998
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.656
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.226
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 4000 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9519
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.2608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                8931
_reflns_number_total             9519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5871sup1.cif
_cod_data_source_block           I
_cod_database_code               2242434
_cod_database_fobs_code          2242434