A new series of 3,5-diamino-1,2,4-triazolium(1+) inorganic salts and their potential in crystal engineering of novel NLO materials
Matulková, Irena; Cihelka, Jaroslav; Pojarová, Michaela; Fejfarová, Karla; Dušek, Michal; Vaněk, Přemysl; Kroupa, Jan; Krupková, Radmila; Fábry, Jan; Němec, Ivan; CrystEngComm 14 (2012) 4625–; doi:10.1039/c2ce00024e

data_7214998
_publ_section_title
;
 A new series of 3,5-diamino-1,2,4-triazolium(1+) inorganic salts and
 their potential in crystal engineering of novel NLO materials
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4625
_journal_paper_doi               10.1039/c2ce00024e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C2 H6 N5), H2 O, 2 (Cl)'
_chemical_formula_sum            'C2 H7 Cl N5 O0.5'
_chemical_formula_weight         144.57
_space_group_IT_number           14
_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_method           SHELXL-97
_audit_update_record
;
2010-04-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.766(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.07010(10)
_cell_length_b                   24.6727(6)
_cell_length_c                   8.1489(2)
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      62.2718
_cell_measurement_theta_min      3.5799
_cell_volume                     1217.79(5)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2007)'
_computing_publication_material  'publCIF (MacMahon, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method
;
Rotation method data acquisition using \w scans
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5297
_diffrn_reflns_theta_full        62.36
_diffrn_reflns_theta_max         62.36
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    4.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.4934
_exptl_crystal_size_mid          0.2033
_exptl_crystal_size_min          0.1466
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.6633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                1850
_reflns_number_total             1907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce00024e.txt
_cod_data_source_block           dat_hcl
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7214998