Cocrystals of gabapentin with C-alkylresorcin[4]arenes
Kumari, Harshita; Zhang, Jin; Erra, Loredana; Barbour, Leonard J.; Deakyne, Carol A.; Atwood, Jerry L.; CrystEngComm 15 (2013) 4045–; doi:10.1039/c3ce40441b

data_7209837
_publ_section_title
;
 Cocrystals of gabapentin with C-alkylresorcin[4]arenes
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4045
_journal_paper_doi               10.1039/c3ce40441b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C52 H72 O8, 2(C9 H17 N O2), 3(C H4 O), H2O'
_chemical_formula_sum            'C73 H120 N2 O16'
_chemical_formula_weight         1281.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.319(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.253(13)
_cell_length_b                   12.775(12)
_cell_length_c                   43.66(4)
_cell_measurement_reflns_used    7766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.991
_cell_measurement_theta_min      0.93
_cell_volume                     7380(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.2026
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            45917
_diffrn_reflns_theta_full        20.99
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         7766
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.133
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1082P)^2^+14.5907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2776
_reflns_number_gt                4414
_reflns_number_total             7766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40441b.txt
_cod_data_source_block           gbrc6_30
_cod_original_cell_volume        7379(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7209837