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_2312080
_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          'C6 H18 N2 2+, 2C3 H2 N3 O2 -'
_chemical_formula_moiety         'C6 H18 N2 2+, 2(C3 H2 N3 O2 -)'
_chemical_formula_sum            'C12 H22 N8 O4'
_chemical_formula_weight         342.37
_chemical_name_common
;
Hexane-1,6-diammonium bis(nitrosocarbamoylcyanomethanide)
;
_chemical_name_systematic
;
Hexane-1,6-bis(aminium) bis(nitrosocarbamoylcyanomethanide)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 93.853(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6121(2)
_cell_length_b                   16.8608(7)
_cell_length_c                   10.7931(7)
_cell_measurement_reflns_used    10650
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.876
_cell_measurement_theta_min      3.069
_cell_volume                     837.41(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0552
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10650
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         3.069
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
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_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0546P)^2^+0.1378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                1426
_reflns_number_total             1986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3077sup1.cif
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_cod_depositor_comments
'Adding full bibliography for 2312077--2312080.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312080
_cod_database_fobs_code          2312080
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              83130
_shelx_res_checksum              15509