Crystal structure of 2-(3-((carbamimidoylthio)methyl)benzyl)isothiouronium hexafluorophosphate monohydrate, C10H17F6N4OPS2
Eigner, Václav; Holakovský, Roman; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 93–95; doi:10.1515/ncrs-2021-0418

data_8104970
_publ_section_title
;
 Crystal structure of
 2-(3-((carbamimidoylthio)methyl)benzyl)isothiouronium hexafluorophosphate
 monohydrate, C10H17F6N4OPS2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              93
_journal_page_last               95
_journal_paper_doi               10.1515/ncrs-2021-0418
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C10 H15 N4 S2, F6 P, H2 O'
_chemical_formula_sum            'C10 H17 F6 N4 O P S2'
_chemical_formula_weight         418.4
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7848(9)
_cell_length_b                   9.8894(11)
_cell_length_c                   18.8020(19)
_cell_measurement_reflns_used    4461
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.42
_cell_measurement_theta_min      4.47
_cell_volume                     1633.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Diamond 3.0 (Brandenburg, 1999)'
_computing_publication_material  'Jana2006 (Petricek et al., 2014)'
_computing_structure_refinement  'Jana2006 (Petricek et al., 2014)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.1917
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7351
_diffrn_reflns_theta_full        77.57
_diffrn_reflns_theta_max         77.57
_diffrn_reflns_theta_min         4.7
_exptl_absorpt_coefficient_mu    4.583
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.7012
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.322
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details
'  1421 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.028(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.62
_refine_ls_goodness_of_fit_ref   1.59
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    43
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.0231
_refine_ls_shift/su_mean         0.0011
_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          0.0929
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                3211
_reflns_number_total             3391
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            suppl_j_ncrs-2021-0418_suppl.cif
_cod_data_source_block           MX_PF6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1633.4(3)
_cod_database_code               8104970