#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:12:29 +0300 (Sat, 06 May 2017) $
#$Revision: 196459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/25/7042506.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_7042506
loop_
_publ_author_name
'Szimhardt, Norbert'
'Bölter, Marc F'
'Born, Maximilian'
'Klapötke, Thomas M'
'Stierstorfer, Jörg'
_publ_section_title
;
 Metal salts and complexes of 1,1'-dinitramino-5,5'-bitetrazole.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5033
_journal_page_last               5040
_journal_paper_doi               10.1039/c7dt00536a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C6 H8 N10 O4'
_chemical_formula_sum            'C6 H8 N10 O4'
_chemical_formula_weight         284.22
_chemical_name_common
'dimethyl 2,2-(1,2-diazidoethane-1,2-diylidene)bis(hydrazinecarboxylate)'
_chemical_name_systematic
'dimethyl 2,2-(1,2-diazidoethane-1,2-diylidene)bis(hydrazinecarboxylate)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             08.06.2016
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-06 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                81.092(5)
_cell_angle_beta                 83.309(6)
_cell_angle_gamma                75.044(6)
_cell_formula_units_Z            1
_cell_length_a                   4.1866(7)
_cell_length_b                   7.2348(10)
_cell_length_c                   10.3368(13)
_cell_measurement_reflns_used    1761
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1990
_cell_measurement_theta_min      2.9392
_cell_volume                     297.88(8)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3156
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.334
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             146
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0481
_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/[σ²(Fo²)+(0.0457P)²+0.1107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                880
_reflns_number_total             1159
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00536a2.cif
_cod_data_source_block           uv285
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042497--7042508.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7042506
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.999
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.4581(4) 0.0262(2) 0.33507(14) 0.0286(4) Uani 1 1 d . .
O2 O 0.6122(4) 0.2782(2) 0.21065(14) 0.0300(4) Uani 1 1 d . .
N1 N 0.8779(5) 0.3103(3) 0.63183(17) 0.0284(5) Uani 1 1 d . .
N2 N 0.9990(5) 0.3308(2) 0.73122(19) 0.0310(5) Uani 1 1 d . .
N3 N 1.0870(6) 0.3252(3) 0.8309(2) 0.0459(6) Uani 1 1 d . .
N4 N 0.8326(4) 0.3712(2) 0.40732(17) 0.0220(4) Uani 1 1 d . .
N5 N 0.6929(4) 0.2174(2) 0.42582(18) 0.0239(4) Uani 1 1 d . .
C1 C 0.9261(5) 0.4168(3) 0.50926(19) 0.0208(5) Uani 1 1 d . .
C5 C 0.5790(5) 0.1641(3) 0.3233(2) 0.0224(5) Uani 1 1 d . .
C10 C 0.4838(7) 0.2282(4) 0.1011(2) 0.0396(6) Uani 1 1 d . .
H10A H 0.5978 0.0957 0.0867 0.059 Uiso 1 1 calc R U
H10B H 0.5205 0.3168 0.0222 0.059 Uiso 1 1 calc R U
H10C H 0.2455 0.2380 0.1199 0.059 Uiso 1 1 calc R U
H5 H 0.658(7) 0.152(4) 0.505(3) 0.053(8) Uiso 1 1 d . .
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'
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'
H H 0.0000 0.0000 '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
_geom_angle_site_symmetry_3
C5 O2 C10 114.39(16) .
N2 N1 C1 122.53(17) .
N3 N2 N1 168.7(2) .
C1 N4 N5 116.92(17) .
C5 N5 N4 120.30(17) .
C5 N5 H5 116.3(18) .
N4 N5 H5 123.2(18) .
N4 C1 N1 119.35(18) .
N4 C1 C1 117.4(2) 2_766
N1 C1 C1 123.2(2) 2_766
O1 C5 O2 124.29(18) .
O1 C5 N5 122.40(19) .
O2 C5 N5 113.32(17) .
O2 C10 H10A 109.5 .
O2 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
O2 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.214(2) .
O2 C5 1.334(2) .
O2 C10 1.439(3) .
N1 N2 1.242(2) .
N1 C1 1.399(3) .
N2 N3 1.126(3) .
N4 C1 1.282(3) .
N4 N5 1.364(2) .
N5 C5 1.356(3) .
N5 H5 0.89(3) .
C1 C1 1.468(4) 2_766
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O1 0.89(3) 2.03(3) 2.912(2) 169(3) 2_656
N5 H5 O1 0.89(3) 2.03(3) 2.912(2) 169(3) 2_656
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
_geom_torsion_site_symmetry_4
C1 N1 N2 N3 -176.1(11) .
C1 N4 N5 C5 178.05(18) .
N5 N4 C1 N1 -0.7(3) .
N5 N4 C1 C1 -179.4(2) 2_766
N2 N1 C1 N4 170.7(2) .
N2 N1 C1 C1 -10.6(4) 2_766
C10 O2 C5 O1 1.5(3) .
C10 O2 C5 N5 -178.18(18) .
N4 N5 C5 O1 178.71(18) .
N4 N5 C5 O2 -1.6(3) .
