#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:42:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180050 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034471.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_7034471
loop_
_publ_author_name
'Haiges, Ralf'
'Christe, Karl O.'
_publ_section_title
;
 5-(Fluorodinitromethyl)-2H-tetrazole and its tetrazolates - Preparation
 and Characterization of New High Energy Compounds.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10166
_journal_page_last               10176
_journal_paper_doi               10.1039/c5dt00291e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C H N2 O4, H5 N2'
_chemical_formula_sum            'C H6 N4 O4'
_chemical_formula_weight         138.10
_chemical_name_common            '[N2H5][(NO2)2CN]'
_chemical_name_systematic        'hydrazinium dinitrocyanomethide'
_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   difmap
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.230(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.6434(4)
_cell_length_b                   13.7827(13)
_cell_length_c                   10.6457(10)
_cell_measurement_reflns_used    12436
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.43
_cell_volume                     529.08(9)
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_publication_material  'SHELXTL XL 2014/6 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL XL 2014/6 (Bruker AXS)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS)'
_diffrn_ambient_temperature      100.(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12436
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2014/4'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0442P)²+0.1095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                1465
_reflns_number_total             1614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00291e2.cif
_cod_data_source_block           CH6N4O4
_cod_depositor_comments
'Adding full bibliography for 7034468--7034474.cif.'
_cod_database_code               7034471
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_occupancy
C C1 0.3641(2) 0.50613(5) 0.15481(7) 0.01206(15) Uani d . 1
H H1 0.213(3) 0.4675(9) 0.1007(11) 0.014 Uiso d U 1
N N1 0.39509(17) 0.60208(5) 0.12520(6) 0.01096(14) Uani d . 1
N N2 0.54237(17) 0.46290(5) 0.26182(6) 0.01089(14) Uani d . 1
N N3 -0.13535(18) 0.30543(5) 0.57358(6) 0.01195(14) Uani d . 1
H H2 -0.087(3) 0.2425(9) 0.5933(11) 0.014 Uiso d U 1
H H3 -0.041(3) 0.3378(9) 0.6405(11) 0.014 Uiso d U 1
N N4 0.09230(18) 0.33019(5) 0.47678(6) 0.01092(14) Uani d . 1
H H4 0.333(3) 0.3256(9) 0.5055(11) 0.013 Uiso d U 1
H H5 0.039(3) 0.2903(9) 0.4140(11) 0.013 Uiso d U 1
H H6 0.032(3) 0.3895(9) 0.4477(11) 0.013 Uiso d U 1
O O1 0.58787(16) 0.66234(4) 0.19448(5) 0.01541(14) Uani d . 1
O O2 0.21327(17) 0.62862(4) 0.02069(5) 0.01605(14) Uani d . 1
O O3 0.75790(16) 0.50676(4) 0.34655(5) 0.01505(14) Uani d . 1
O O4 0.47962(17) 0.37323(4) 0.27230(6) 0.01509(14) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N2 C1 N1 124.70(7)
N2 C1 H1 116.5(8)
N1 C1 H1 118.8(8)
O1 N1 O2 120.24(6)
O1 N1 C1 124.15(6)
O2 N1 C1 115.61(6)
O3 N2 O4 120.45(6)
O3 N2 C1 124.09(6)
O4 N2 C1 115.46(6)
N4 N3 H2 106.2(7)
N4 N3 H3 105.2(8)
H2 N3 H3 105.2(11)
N3 N4 H4 112.0(7)
N3 N4 H5 108.1(8)
H4 N4 H5 108.8(11)
N3 N4 H6 109.0(7)
H4 N4 H6 111.5(11)
H5 N4 H6 107.4(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N2 1.3647(9)
C1 N1 1.3680(10)
C1 H1 0.910(12)
N1 O1 1.2565(8)
N1 O2 1.2647(8)
N2 O3 1.2621(8)
N2 O4 1.2648(8)
N3 N4 1.4529(9)
N3 H2 0.904(12)
N3 H3 0.869(12)
N4 H4 0.890(12)
N4 H5 0.866(12)
N4 H6 0.890(12)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N2 C1 N1 O1 -1.20(12)
N2 C1 N1 O2 178.87(7)
N1 C1 N2 O3 0.05(12)
N1 C1 N2 O4 -179.77(7)
