Crystal structure of tetraethylammonium 3,5-dinitrosalicylate, C15H23N3O7
Schutte-Smith, Marietjie; Visser, Hendrik G.; Roodt, Andreas; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 77–79; doi:10.1515/ncrs-2015-0032

data_8106790
_publ_section_title
;
 Crystal structure of tetraethylammonium 3,5-dinitrosalicylate, C15H23N3O7
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              77
_journal_page_last               79
_journal_paper_doi               10.1515/ncrs-2015-0032
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C7 H3 N2 O7, C8 H20 N'
_chemical_formula_sum            'C15 H23 N3 O7'
_chemical_formula_weight         357.36
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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_date             2015-02-26T14:16:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.477(3)
_cell_length_b                   6.8580(10)
_cell_length_c                   21.254(5)
_cell_measurement_reflns_used    5119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      3.12
_cell_volume                     1670.7(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2012)'
_computing_data_collection       Apex2(Bruker,2012)
_computing_data_reduction        'SAINT-Plus (Bruker, 2012)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012), publCIF (Westrip, 2010), PARST
(Nardelli,1995) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution
'SIR92 (Burla et al., 1994) and SHELX (Sheldrick, 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20396
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.7030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2941
_reflns_number_total             4202
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            suppl_ncrs-2015-0032_Suppl.cif
_cod_data_source_block           10amsc3_0ma
_cod_original_cell_volume        1670.6(9)
_cod_original_sg_symbol_Hall     '       -P 2yn'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        '      C15 H23 N3 O7'
_cod_database_code               8106790