Dimethylammonium 2-amino-5-nitroterephthalate hemihydrate
Krueger, Martin; Albat, Martin; Pieper, Florian; Stock, Norbert; IUCrData 1 (2016) x160048–; doi:10.1107/S2414314616000481

data_1542473
_publ_section_title
;
 Dimethylammonium 2-amino-5-nitroterephthalate hemihydrate
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160048
_journal_paper_doi               10.1107/S2414314616000481
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C2 H8 N +, C8 H5 N2 O6 -, 0.5(H2 O)'
_chemical_formula_moiety         'C2 H8 N +, C8 H5 N2 O6 -, 0.5(H2 O)'
_chemical_formula_sum            'C10 H14 N8 O6.5'
_chemical_formula_weight         280.24
_chemical_name_systematic
;
Dimethylammonium 2-amino-5-nitroterephthalate hemihydrate
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.494(4)
_cell_length_b                   6.4300(13)
_cell_length_c                   19.193(4)
_cell_measurement_reflns_used    9323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.05
_cell_volume                     2612.5(9)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8870
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         2.155
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED; Stoe, 2008)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                1218
_reflns_number_total             2305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4003sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
         Adding full bibliography for 1542473.cif.

2017-03-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H28 N6 O13'
_cod_original_formula_weight         560.48
_cod_original_formula_moiety         '2(C2 H8 N +), 2(C8 H5 N2 O6 -), (H2 O)'
_cod_original_formula_units_Z            4
_cod_database_code               1542473
_cod_database_fobs_code          1542473
_shelx_hkl_checksum              39127
_shelx_res_checksum              68694