1,3-Propanediammonium bis(3'-nitro-<i>trans</i>-cinnamate) and <i>trans</i>-1,2-cyclohexanediammonium bis(3'-nitro-<i>trans</i>-cinnamate)
Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section C 56 (2000) e260–e261; doi:10.1107/S0108270100006120

data_2011026
_publ_section_title
;
 1,3-Propanediammonium bis(3'-nitro-<i>trans</i>-cinnamate) and
 <i>trans</i>-1,2-cyclohexanediammonium
 bis(3'-nitro-<i>trans</i>-cinnamate)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e260
_journal_page_last               e261
_journal_paper_doi               10.1107/S0108270100006120
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C3 H12 N2 2+, 2C9 H6 N1 O4 1-'
_chemical_formula_moiety         'C3 H12 N2 2+, 2C9 H6 N1 O4 1-'
_chemical_formula_sum            'C21 H24 N4 O8'
_chemical_formula_weight         460.44
_chemical_name_systematic
;
propane-1,3-diammonium bis[(E)-3-(3-nitrophenyl)propenoate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.136(3)
_cell_length_b                   23.710(3)
_cell_length_c                   25.964(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.3
_cell_volume                     4393(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5308
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .54
_refine_diff_density_min         -.27
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5040
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0829P)^2^+1.5750P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .167
_reflns_number_gt                3317
_reflns_number_total             5040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0234.cif
_cod_data_source_block           I
_cod_original_cell_volume        4393.0(18)
_cod_original_formula_sum        'C21 H24 N4 O8 '
_cod_database_code               2011026
_cod_database_fobs_code          2011026