Organic salts utilising the hexamethylguanidinium cation: the influence of the anion on the structural, physical and thermal properties
Yunis, Ruhamah; Hollenkamp, Anthony F.; Forsyth, Craig; Doherty, Cara M.; Al-Masri, Danah; Pringle, Jennifer M.; Physical Chemistry Chemical Physics  (2019) –; doi:10.1039/C9CP01740B

data_7232841
_publ_section_title
;
 Organic salts utilising the hexamethylguanidinium cation: the influence
 of the anion on the structural, physical and thermal properties
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/C9CP01740B
_journal_year                    2019
_chemical_formula_moiety         'C7 H18 N3, C2 F6 N O4 S2'
_chemical_formula_sum            'C9 H18 F6 N4 O4 S2'
_chemical_formula_weight         424.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-20 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                88.249(8)
_cell_angle_beta                 63.336(10)
_cell_angle_gamma                73.529(8)
_cell_formula_units_Z            1
_cell_length_a                   7.9127(8)
_cell_length_b                   8.1869(8)
_cell_length_c                   8.5091(8)
_cell_measurement_reflns_used    1587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.3880
_cell_measurement_theta_min      5.6560
_cell_volume                     469.37(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'OXFORD Gemini Ultra CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5330
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.529
_diffrn_reflns_theta_max         66.529
_diffrn_reflns_theta_min         5.672
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    3.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       needle
_exptl_crystal_F_000             218
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1576P)^2^+0.0694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1203
_reflns_number_total             1636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp01740b2.cif
_cod_data_source_block           MX45_18A
_cod_database_code               7232841
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              31317