#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7215001
loop_
_publ_author_name
'Matulková, Irena'
'Cihelka, Jaroslav'
'Pojarová, Michaela'
'Fejfarová, Karla'
'Dušek, Michal'
'Vaněk, Přemysl'
'Kroupa, Jan'
'Krupková, Radmila'
'Fábry, Jan'
'Němec, Ivan'
_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_sum            'C8 H24 N44 O12'
_chemical_formula_weight         648.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.51950(10)
_cell_length_b                   9.10000(10)
_cell_length_c                   7.41270(10)
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      62.3029
_cell_measurement_theta_min      4.6668
_cell_volume                     638.640(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  minor
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4685
_diffrn_reflns_theta_full        62.39
_diffrn_reflns_theta_max         62.39
_diffrn_reflns_theta_min         4.67
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.18263
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellowish
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.4260
_exptl_crystal_size_mid          0.2800
_exptl_crystal_size_min          0.1837
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+0.2247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                969
_reflns_number_total             1011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce00024e.txt
_cod_data_source_block           dat_no3_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7215001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
H6B H -0.4594(19) 0.567(2) -0.674(3) 0.027(4) Uiso 1 1 d
H7A H 0.0158(19) 0.779(2) -0.219(2) 0.030(5) Uiso 1 1 d
H4A H -0.2238(19) 0.797(2) -0.419(2) 0.032(5) Uiso 1 1 d
H6A H -0.4357(19) 0.726(2) -0.619(2) 0.034(5) Uiso 1 1 d
H7B H 0.072(2) 0.630(2) -0.166(3) 0.034(5) Uiso 1 1 d
H1A H -0.2756(18) 0.381(2) -0.501(2) 0.024(4) Uiso 1 1 d
O3 O 0.40473(10) 0.45275(10) 0.14206(12) 0.0173(3) Uani 1 1 d
O1 O 0.34633(10) 0.67973(10) 0.08810(13) 0.0222(3) Uani 1 1 d
O2 O 0.24683(10) 0.50557(10) -0.08069(13) 0.0215(3) Uani 1 1 d
N3 N 0.33251(11) 0.54713(12) 0.05009(15) 0.0148(3) Uani 1 1 d
N7 N -0.00002(13) 0.68362(15) -0.20986(18) 0.0248(3) Uani 1 1 d
N6 N -0.41749(12) 0.63063(15) -0.60247(17) 0.0195(3) Uani 1 1 d
N4 N -0.21116(12) 0.69707(13) -0.41309(14) 0.0155(3) Uani 1 1 d
N2 N -0.11677(12) 0.47805(13) -0.34852(15) 0.0177(3) Uani 1 1 d
C3 C -0.10232(13) 0.61917(15) -0.32006(18) 0.0156(3) Uani 1 1 d
N1 N -0.24065(12) 0.46764(13) -0.46782(15) 0.0162(3) Uani 1 1 d
C5 C -0.29748(13) 0.59812(14) -0.50344(17) 0.0143(3) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O3 0.0179(5) 0.0123(5) 0.0207(5) 0.0027(4) -0.0024(4) 0.0032(4)
O1 0.0257(6) 0.0103(5) 0.0294(5) -0.0003(4) -0.0035(4) 0.0001(4)
O2 0.0204(5) 0.0179(5) 0.0241(6) -0.0019(4) -0.0082(4) 0.0003(4)
N3 0.0135(6) 0.0121(6) 0.0186(6) 0.0011(4) 0.0013(5) -0.0003(4)
N7 0.0198(7) 0.0126(7) 0.0391(8) -0.0005(6) -0.0106(6) 0.0008(5)
N6 0.0200(7) 0.0124(7) 0.0246(7) -0.0008(5) -0.0049(5) -0.0002(5)
N4 0.0147(6) 0.0102(6) 0.0211(6) -0.0001(5) 0.0001(5) -0.0006(4)
N2 0.0140(6) 0.0149(7) 0.0233(6) -0.0015(5) -0.0024(5) -0.0001(4)
C3 0.0139(7) 0.0123(7) 0.0207(7) 0.0003(5) 0.0018(5) 0.0000(5)
N1 0.0154(6) 0.0116(6) 0.0211(6) -0.0017(5) -0.0016(5) -0.0006(5)
C5 0.0148(7) 0.0124(7) 0.0158(6) 0.0000(5) 0.0025(5) -0.0012(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 N3 O3 120.12(11)
O1 N3 O2 120.75(11)
O3 N3 O2 119.13(11)
C5 N4 C3 106.98(12)
C3 N2 N1 103.64(11)
N2 C3 N7 125.92(13)
N2 C3 N4 111.32(12)
N7 C3 N4 122.71(13)
C5 N1 N2 111.45(11)
N1 C5 N6 128.54(13)
N1 C5 N4 106.58(12)
N6 C5 N4 124.84(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O3 N3 1.2559(14)
O1 N3 1.2430(15)
O2 N3 1.2583(14)
N7 C3 1.3392(18)
N6 C5 1.3254(18)
N4 C5 1.3489(17)
N4 C3 1.3793(17)
N2 C3 1.3064(19)
N2 N1 1.4015(16)
N1 C5 1.3200(18)
