Multipole refinement of 2-(indol-3-yl)-1,1,3,3-tetramethylthiouronium nitrate
Lutz, Martin; Spek, Anthony L.; Geer, Erwin P. L. van der; Koten, Gerard van; Klein Gebbink, Robertus J. M.; Acta Crystallographica Section C 64 (2008) o87–o90; doi:10.1107/S0108270108000668

data_2016471
_publ_section_title
;
 Multipole refinement of 2-(indol-3-yl)-1,1,3,3-tetramethylthiouronium
 nitrate
;
_journal_coeditor_code           TR3035
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o87
_journal_page_last               o90
_journal_paper_doi               10.1107/S0108270108000668
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H18 N3 S +, N O3 -'
_chemical_formula_moiety         'C13 H18 N3 S +, N O3 -'
_chemical_formula_sum            'C13 H18 N4 O3 S'
_chemical_formula_weight         310.37
_chemical_name_systematic
;
2-(indol-3-yl)-1,1,3,3-tetramethylthiouronium nitrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   12.464430(10)
_cell_length_b                   11.02991(7)
_cell_length_c                   21.60929(4)
_cell_measurement_reflns_used    43746
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      45.00
_cell_measurement_theta_min      1.88
_cell_volume                     2970.88(2)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'EVAL15 (Xian <i>et al.</i>,  2006) and SADABS (Sheldrick, 2006)'
_computing_molecular_graphics
'XD (Koritsanszky <i>et al.</i>,  2003) and PLATON (Spek, 2003)'
_computing_publication_material  'XD (Koritsanszky <i>et al.</i>,  2003)'
_computing_structure_refinement  'XD (Koritsanszky <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            247693
_diffrn_reflns_theta_full        44.99
_diffrn_reflns_theta_max         44.99
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.0292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0107
_reflns_number_observed          9924
_reflns_number_total             12242
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            tr3035.cif
_cod_data_source_block           I
_cod_database_code               2016471
_cod_database_fobs_code          2016471