Crystal structure of tetramethylammonium 1,1,7,7-tetracyanohepta-2,4,6-trienide
Bogdanov, Georgii; Tillotson, John P.; Bustos, Jenna; Fonari, Marina; Timofeeva, Tatiana V.; Acta Crystallographica Section E 75 (2019) 1344–1347; doi:10.1107/S2056989019011411

data_2243065
_publ_section_title
;
 Crystal structure of tetramethylammonium
 1,1,7,7-tetracyanohepta-2,4,6-trienide
;
_journal_coeditor_code           NR2075
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1344
_journal_page_last               1347
_journal_paper_doi               10.1107/S2056989019011411
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C4 H12 N +, C11 H5 N4 -'
_chemical_formula_sum            'C15 H17 N5'
_chemical_formula_weight         267.33
_chemical_name_systematic
;
Tetramethylammonium 1,1,7,7-tetracyanohepta-2,4,6-trienide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8856(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6043(5)
_cell_length_b                   9.4168(4)
_cell_length_c                   16.4423(7)
_cell_measurement_reflns_used    6241
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.60
_cell_volume                     1562.55(12)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2017 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64536
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.153
_diffrn_reflns_theta_min         2.524
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         6914
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0941P)^2^+0.3740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2214
_reflns_number_gt                3657
_reflns_number_total             6914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nr2075sup1.cif
_cod_data_source_block           I
_cod_database_code               2243065
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              55358
_shelx_res_checksum              92895
_cod_database_fobs_code 2243065