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_7205492
_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            'C65 H102 N2 O20'
_chemical_formula_weight         1231.49
_chemical_name_common            PgC4GP
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.818(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.022(4)
_cell_length_b                   16.787(3)
_cell_length_c                   22.439(5)
_cell_measurement_reflns_used    9010
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.29
_cell_volume                     6563(2)
_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 (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_publication_material
'X-Seed (Atwood & Barbour, 2003; Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77209
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         15919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+3.0405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                11703
_reflns_number_total             15919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00661K.TXT
_cod_data_source_block           C:\PgCnGabapentin\PgC4GP\COCRYS.CIF
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7205492