Charge density and optical properties of multicomponent crystals containing active pharmaceutical ingredients or their analogues
Gryl, Marlena; Acta Crystallographica Section B 71 (2015) 392–405; doi:10.1107/S2052520615013505

data_2106651
_publ_section_title
;
 Charge density and optical properties of multicomponent crystals
 containing active pharmaceutical ingredients or their analogues
;
_journal_coeditor_code           DQ5012
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              392
_journal_page_last               405
_journal_paper_doi               10.1107/S2052520615013505
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C14 H22 N2 O'
_chemical_formula_sum            'C14 H22 N2 O'
_chemical_formula_weight         234.33
_chemical_name_systematic
;
2-(Diethylamino)-N-(2,6-dimethylphenyl)-acetamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.6860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.86660(10)
_cell_length_b                   13.69660(10)
_cell_length_c                   16.20490(10)
_cell_measurement_reflns_used    43893
_cell_measurement_temperature    112(4)
_cell_measurement_theta_max      27.0720
_cell_measurement_theta_min      3.2310
_cell_volume                     2806.24(4)
_computing_molecular_graphics    'Ortep3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-97 (ALTOMARE et al., 1999)'
_diffrn_ambient_temperature      112(4)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32520
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.959
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details
;
 Flack x determined using 4986 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         16346
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.3480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                12599
_reflns_number_total             16346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dq5012sup1.cif
_cod_data_source_block           lid
_cod_database_code               2106651
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              47517
_shelx_res_checksum              17193