Cocrystallization of C-butyl pyrogallol[4]arene and C-propan-3-ol pyrogallol[4]arene with gabapentin
Fowler, Drew A.; Tian, Jian; Barnes, Charles; Teat, Simon J.; Atwood, Jerry L.; CrystEngComm 13 (2011) 1446–; doi:10.1039/c0ce00661k

data_7205494
_publ_section_title
;
 Cocrystallization of C-butyl pyrogallol[4]arene and C-propan-3-ol
 pyrogallol[4]arene with gabapentin
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1446
_journal_paper_doi               10.1039/c0ce00661k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C49 H64 N O27.55'
_chemical_formula_weight         1107.81
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.868(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.602(8)
_cell_length_b                   15.909(4)
_cell_length_c                   25.228(7)
_cell_measurement_reflns_used    1593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      2.9
_cell_volume                     11769(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11607
_diffrn_reflns_theta_full        21.44
_diffrn_reflns_theta_max         21.44
_diffrn_reflns_theta_min         2.93
_diffrn_source                   synchrotron
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for decay and absorption using the program SADABS
(Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
G\"ottingen, Germany).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4683
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.408
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.412
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3252
_refine_ls_wR_factor_ref         0.3655
_reflns_number_gt                3145
_reflns_number_total             4903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00661K.TXT
_cod_data_source_block           DF2
_cod_original_cell_volume        11769(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205494