Ammonium hydrogen bis[4-(2-phenyl-2<i>H</i>-tetrazol-5-yl)benzoate]
Janzen, Daron E.; Lange, Kayla A.; Wollack, James W.; IUCrData 1 (2016) x161570–; doi:10.1107/S2414314616015704

data_1544292
_publ_section_title
;
 Ammonium hydrogen bis[4-(2-phenyl-2<i>H</i>-tetrazol-5-yl)benzoate]
;
_journal_coeditor_code           SU4081
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161570
_journal_paper_doi               10.1107/S2414314616015704
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'NH4 +, H+, 2C14 H9 N4 O2 -'
_chemical_formula_moiety         'NH4 +, H+, 2(C14 H9 N4 O2 -)'
_chemical_formula_sum            'C28 H23 N9 O4'
_chemical_formula_weight         549.55
_chemical_name_systematic
;
Ammonium hydrogen bis[4-(2-phenyl-2<i>H</i>-tetrazol-5-yl)benzoate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.569(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.350(3)
_cell_length_b                   4.8107(13)
_cell_length_c                   42.812(11)
_cell_measurement_reflns_used    4069
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      3.34
_cell_volume                     2521.4(11)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2014)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            4744
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         3.340
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(REQAB; Rigaku, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0357P)^2^+4.8932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                1788
_reflns_number_total             2206
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            su4081sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2521.4(12)
_cod_database_code               1544292
_cod_database_fobs_code          1544292
_shelx_hkl_checksum              74992
_shelx_res_checksum              73096
_shelxl_version_number           2.013