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_2312078
_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 H12 N2 2+, 2C3 H2 N3 O2 -'
_chemical_formula_moiety         'C4 H12 N2 2+, 2(C3 H2 N3 O2 -)'
_chemical_formula_sum            'C10 H16 N8 O4'
_chemical_formula_weight         312.31
_chemical_name_common
;
Piperazine-1,4-diium bis(nitrosocarbamoylcyanomethanide)
;
_chemical_name_systematic
;
Piperazine-1,4-diium 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
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.209(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5686(7)
_cell_length_b                   7.1704(4)
_cell_length_c                   13.9658(6)
_cell_measurement_reflns_used    13353
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      3.009
_cell_volume                     1414.27(12)
_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 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13353
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.009
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
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_exptl_crystal_description       prism
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_refine_diff_density_min         -0.240
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_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0777P)^2^+0.1651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                1311
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2312077--2312080.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_res_checksum              84224