<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-Hexamethylguanidinium 1,1,3,3-tetracyanoprop-2-en-1-ide
Tiritiris, Ioannis; Kress, Ralf; Kantlehner, Willi; IUCrData 1 (2016) x160478–; doi:10.1107/S2414314616004788

data_1542937
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-Hexamethylguanidinium
 1,1,3,3-tetracyanoprop-2-en-1-ide
;
_journal_coeditor_code           SJ4016
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160478
_journal_paper_doi               10.1107/S2414314616004788
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C7 H18 N3 +, C7 H N4 -'
_chemical_formula_moiety         'C7 H18 N3 +, C7 H N4 -'
_chemical_formula_sum            'C14 H19 N7'
_chemical_formula_weight         285.36
_chemical_name_systematic
'<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-hexamethylguanidinium 1,1,3,3-tetracyanoprop-2-en-1-ide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7705(5)
_cell_length_b                   9.8189(6)
_cell_length_c                   21.5478(14)
_cell_measurement_reflns_used    12519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.384
_cell_measurement_theta_min      1.890
_cell_volume                     1644.05(18)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12519
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         1.890
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.106
_refine_diff_density_min         -0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0318P)^2^+0.1070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                2709
_reflns_number_total             3368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4016sup1.cif
_cod_data_source_block           I
_cod_database_code               1542937
_shelx_hkl_checksum              75215
_shelx_res_checksum              55135
_cod_database_fobs_code 1542937