Lidocaine barbiturate: a promising material for second harmonic generation
Gryl, Marlena; Kozieł, Marcin; Stadnicka, Katarzyna; Matulková, Irena; Němec, Ivan; Tesařová, Naďa; Němec, Petr; CrystEngComm 15 (2013) 3275–; doi:10.1039/c3ce00059a

data_7214620
_publ_section_title
;
 Lidocaine barbiturate: a promising material for second harmonic
 generation
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3275
_journal_paper_doi               10.1039/c3ce00059a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C14 H23 N2 O + C4 H3 N2 O3 -'
_chemical_formula_sum            'C18 H26 N4 O4'
_chemical_formula_weight         362.43
_chemical_name_common
'2-((2,6-dimethylphenyl)amino)-N,N-dimethyl-2-oxoethanaminium 2,4,6-trioxohexahydropyrimidin-5-ide'
_chemical_name_systematic
'2-[(2,6-dimethylphenyl)amino]-N,N-dimethyl-2-oxoethanaminium 2,4,6-trioxohexahydropyrimidin-5-ide'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.6884(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1440(2)
_cell_length_b                   11.4500(2)
_cell_length_c                   14.8721(3)
_cell_measurement_reflns_used    16745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.761
_cell_measurement_theta_min      0.998
_cell_volume                     1895.57(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'Mercury (Macrae et al., 2006), Ortep3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WingX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (ALTOMARE et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \o scans to fill Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32628
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.9688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'HKL DENZO and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0384P)^2^+0.4730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                5438
_reflns_number_total             5770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00059a.txt
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7214620