Gradual evolution of hydrogen-bonding patterns with the carbamoylcyanonitrosomethanide anion in a series of aliphatic diammonium salts.
Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Lysenko, Andrey B.; Rusanov, Eduard B.; Acta crystallographica. Section C, Structural chemistry 79 (2023) 177–185; doi:10.1107/S2053229623002747

data_2312079
_publ_section_title
;
 Gradual evolution of hydrogen-bonding patterns with the
 carbamoylcyanonitrosomethanide anion in a series of aliphatic diammonium
 salts.
;
_journal_coeditor_code           JX3077
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              177
_journal_page_last               185
_journal_paper_doi               10.1107/S2053229623002747
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C4 H14 N2 2+, 2C3 H2 N3 O2 -'
_chemical_formula_moiety         'C4 H14 N2 2+, 2(C3 H2 N3 O2 -)'
_chemical_formula_sum            'C10 H18 N8 O4'
_chemical_formula_weight         314.32
_chemical_name_common
;
Butane-1,4-diammonium bis(nitrosocarbamoylcyanomethanide)
;
_chemical_name_systematic
;
Butane-1,4-bis(aminium) bis(nitrosocarbamoylcyanomethanide)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.556(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4095(5)
_cell_length_b                   6.7848(3)
_cell_length_c                   14.8471(5)
_cell_measurement_reflns_used    14141
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.219
_cell_measurement_theta_min      2.775
_cell_volume                     1478.61(10)
_computing_cell_refinement
;
SAINT-NT (Bruker, 1999)
;
_computing_data_collection
;
SMART-NT (Bruker, 1998)
;
_computing_data_reduction
;
SAINT-NT (Bruker, 1999)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14141
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.219
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.220
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_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0832P)^2^+2.1745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                1463
_reflns_number_total             1816
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2312077--2312080.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_estimated_absorpt_t_min   0.950
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_shelx_res_checksum              18697