Effect of counter-ion on packing and crystal density of 5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate) with five different cations
Giles, Ian D.; DeHope, Alan J.; Zuckerman, Nathaniel B.; Parrish, Damon A.; Pagoria, Philip F.; Acta Crystallographica Section E 74 (2018) 505–513; doi:10.1107/S205698901800364X

data_2242425
_publ_section_title
;
 Effect of counter-ion on packing and crystal density of
 5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate)
 with five different cations
;
_journal_coeditor_code           PK2606
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              505
_journal_page_last               513
_journal_paper_doi               10.1107/S205698901800364X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '2C1 H7 N4 +, C6 N12 O4 2-'
_chemical_formula_moiety         '2(C1 H7 N4 +), C6 N12 O4 2-'
_chemical_formula_sum            'C8 H14 N20 O4'
_chemical_formula_weight         454.39
_chemical_name_systematic
;
Bis(aminoguanidinium)
5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.647(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9458(4)
_cell_length_b                   5.5586(2)
_cell_length_c                   20.6066(9)
_cell_measurement_reflns_used    4111
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.425
_cell_measurement_theta_min      2.900
_cell_volume                     902.05(7)
_computing_cell_refinement
;
APEX2 (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2014) and XPREP (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7786
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_min         2.645
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0711P)^2^+0.8763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                1633
_reflns_number_total             1844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2606sup1.cif
_cod_data_source_block           5
_cod_database_code               2242425
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              56079
_shelx_res_checksum              91570
_cod_database_fobs_code 2242425