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_7232840
_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, B F4'
_chemical_formula_sum            'C7 H18 B F4 N3'
_chemical_formula_weight         231.05
_space_group_crystal_system      cubic
_space_group_IT_number           202
_space_group_name_Hall           '-F 2 2 3'
_space_group_name_H-M_alt        'F m -3'
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.877(13)
_cell_length_b                   10.877(13)
_cell_length_c                   10.877(13)
_cell_measurement_reflns_used    91
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      3.24
_cell_volume                     1287(3)
_computing_cell_refinement       'Bruker Apex 2 v2014.7-1 (Bruker AXS, 2014)'
_computing_data_collection       'Bruker Apex 2 v2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'Bruker Apex 2 v2014.7-1 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHEXLS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            563
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.488
_diffrn_reflns_theta_min         3.244
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/3 (Bruker AXS, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.065
_refine_diff_density_min         -0.047
_refine_diff_density_rms         0.014
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         180
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0450
_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^)+(0.1034P)^2^+0.0224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                74
_reflns_number_total             180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp01740b2.cif
_cod_data_source_block           MX47_18
_cod_original_cell_volume        1287(5)
_cod_database_code               7232840
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91187