Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide
Eigner, Václav; IUCrData 5 (2020) x201511–; doi:10.1107/S2414314620015114

data_1559529
_publ_section_title
;
 Crystal structure of 2-[(naphthalen-2-yl)methyl]isothiouronium bromide
;
_journal_coeditor_code           SJ4217
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x201511
_journal_paper_doi               10.1107/S2414314620015114
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C12 H13 N2 S +, Br -'
_chemical_formula_moiety         'C12 H13 N2 S +, Br -'
_chemical_formula_sum            'C12 H13 Br N2 S'
_chemical_formula_weight         297.2
_chemical_name_systematic
;
2-[(Naphthalen-2-yl)methyl]isothiouronium bromide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.070(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2976(8)
_cell_length_b                   6.1294(2)
_cell_length_c                   12.2221(6)
_cell_measurement_reflns_used    3162
_cell_measurement_temperature    119.98(10)
_cell_measurement_theta_max      67.13
_cell_measurement_theta_min      7.39
_cell_volume                     1205.65(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
Jana2006 (Petricek <i>et al.</i>,  2014) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
Jana2006 (Petricek <i>et al.</i>,  2014)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007),
<i>MCE</i> (Rohl\'i\<cek & Hu\<s\'ak, 2007)
;
_diffrn_ambient_temperature      119.98
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction Gemini ultra, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12512
_diffrn_reflns_theta_full        67.22
_diffrn_reflns_theta_max         67.22
_diffrn_reflns_theta_min         5.5
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.035
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro  (Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6374
_exptl_crystal_description       platelet
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.26
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    40
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2162
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.0174
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                1699
_reflns_number_total             2162
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sj4217sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               1559529
_cod_database_fobs_code          1559529