#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:12:29 +0300 (Sat, 06 May 2017) $
#$Revision: 196459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/25/7042503.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_7042503
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         'C2 H12 Cu N16 O4, H2 O'
_chemical_formula_sum            'C2 H14 Cu N16 O5'
_chemical_formula_weight         405.83
_chemical_name_common
'tetraammino copper(II) dinitraminobitetrazolate monohydrate'
_chemical_name_systematic
;
tetraammino copper(II) dinitraminobitetrazolate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date
;
'Mon Sep 05 19:34:42 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                90
_cell_angle_beta                 98.739(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4131(5)
_cell_length_b                   7.4648(3)
_cell_length_c                   17.2079(8)
_cell_measurement_reflns_used    1615
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.2050
_cell_measurement_theta_min      4.6280
_cell_volume                     1449.03(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00    2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -38.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega -111.00  -85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  179.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00   28.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -57.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   74.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega  -34.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -57.0000    0.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega    7.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   38.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
  7 omega  -24.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000 -180.0000 97

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0526741000
_diffrn_orient_matrix_UB_12      -0.0045918000
_diffrn_orient_matrix_UB_13      -0.0171074000
_diffrn_orient_matrix_UB_21      0.0321063000
_diffrn_orient_matrix_UB_22      0.0400154000
_diffrn_orient_matrix_UB_23      0.0341370000
_diffrn_orient_matrix_UB_31      0.0121133500
_diffrn_orient_matrix_UB_32      -0.0860739500
_diffrn_orient_matrix_UB_33      0.0167743000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5250
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.988
_diffrn_reflns_theta_min         4.216
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.95307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.068
_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     117
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0300
_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)+(0.0243P)²+1.5840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1205
_reflns_number_total             1422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00536a2.cif
_cod_data_source_block           lx409
_cod_depositor_comments
'Adding full bibliography for 7042497--7042508.cif.'
_cod_database_code               7042503
_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   0.714
_shelx_estimated_absorpt_t_max   0.926
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.0000 0.0000 0.0000 0.01719(14) Uani 1 2 d S . P
O2 O -0.12771(16) 0.4472(3) 0.02377(11) 0.0280(4) Uani 1 1 d . . .
O1 O -0.03129(17) 0.5525(2) 0.13336(11) 0.0308(5) Uani 1 1 d . . .
N8 N -0.13259(17) -0.0924(3) 0.05338(13) 0.0232(5) Uani 1 1 d . . .
H8B H -0.1223 -0.2117 0.0630 0.035 Uiso 1 1 calc R U .
H8A H -0.2030 -0.0741 0.0217 0.035 Uiso 1 1 calc R U .
H8C H -0.1326 -0.0333 0.0996 0.035 Uiso 1 1 calc R U .
N7 N -0.11651(17) 0.1276(3) -0.08183(12) 0.0228(5) Uani 1 1 d . . .
H7C H -0.1333 0.2375 -0.0634 0.034 Uiso 1 1 calc R U .
H7B H -0.1844 0.0622 -0.0922 0.034 Uiso 1 1 calc R U .
H7A H -0.0842 0.1406 -0.1267 0.034 Uiso 1 1 calc R U .
N3 N 0.24436(18) 0.2425(3) 0.23630(13) 0.0294(5) Uani 1 1 d . . .
N4 N 0.16088(18) 0.2422(3) 0.28509(13) 0.0258(5) Uani 1 1 d . . .
N2 N 0.19597(18) 0.2581(3) 0.16301(13) 0.0260(5) Uani 1 1 d . . .
N1 N 0.07842(16) 0.2675(3) 0.16369(12) 0.0170(4) Uani 1 1 d . . .
N5 N 0.00049(17) 0.2702(3) 0.09288(12) 0.0196(5) Uani 1 1 d . . .
N6 N -0.05211(18) 0.4300(3) 0.08477(12) 0.0202(5) Uani 1 1 d . . .
C1 C 0.05829(19) 0.2568(3) 0.23840(13) 0.0169(5) Uani 1 1 d . . .
O3 O 0.5000 0.3624(4) 0.2500 0.0278(7) Uani 1 2 d S T P
H3 H 0.449(2) 0.302(4) 0.250(2) 0.036(10) 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'
Cu Cu 0.3201 1.2651 '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_1
_geom_angle_site_symmetry_3
N8 Cu1 N8 180.0 . 5
N8 Cu1 N7 91.08(8) . .
N8 Cu1 N7 88.92(8) 5 .
N8 Cu1 N7 88.92(8) . 5
N8 Cu1 N7 91.08(8) 5 5
N7 Cu1 N7 180.00(17) . 5
Cu1 N8 H8B 109.5 . .
Cu1 N8 H8A 109.5 . .
H8B N8 H8A 109.5 . .
Cu1 N8 H8C 109.5 . .
H8B N8 H8C 109.5 . .
H8A N8 H8C 109.5 . .
Cu1 N7 H7C 109.5 . .
Cu1 N7 H7B 109.5 . .
H7C N7 H7B 109.5 . .
Cu1 N7 H7A 109.5 . .
H7C N7 H7A 109.5 . .
H7B N7 H7A 109.5 . .
N2 N3 N4 111.30(19) . .
C1 N4 N3 105.3(2) . .
N3 N2 N1 105.84(19) . .
C1 N1 N2 108.74(19) . .
C1 N1 N5 131.16(19) . .
N2 N1 N5 119.83(19) . .
N6 N5 N1 108.74(18) . .
O1 N6 O2 121.7(2) . .
O1 N6 N5 123.6(2) . .
O2 N6 N5 114.7(2) . .
N4 C1 N1 108.8(2) . .
N4 C1 C1 126.9(3) . 2
N1 C1 C1 124.3(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N8 2.008(2) .
Cu1 N8 2.008(2) 5
Cu1 N7 2.0222(19) .
Cu1 N7 2.0223(19) 5
O2 N6 1.260(3) .
O1 N6 1.237(3) .
N8 H8B 0.9100 .
N8 H8A 0.9100 .
N8 H8C 0.9100 .
N7 H7C 0.9100 .
N7 H7B 0.9100 .
N7 H7A 0.9100 .
N3 N2 1.303(3) .
N3 N4 1.362(3) .
N4 C1 1.320(3) .
N2 N1 1.345(3) .
N1 C1 1.342(3) .
N1 N5 1.395(3) .
N5 N6 1.334(3) .
C1 C1 1.446(4) 2
O3 H3 0.74(3) .
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
N8 H8B O2 0.91 2.63 3.476(3) 154.5 1_545
N8 H8B O1 0.91 2.29 3.127(3) 151.9 1_545
N8 H8A O2 0.91 2.19 3.053(3) 158.6 7_455
N7 H7C O2 0.91 2.16 3.013(3) 155.3 .
N7 H7B O2 0.91 2.60 3.274(3) 131.5 7_455
N7 H7B N2 0.91 2.68 3.268(3) 123.4 5
N7 H7A O1 0.91 2.65 3.129(3) 113.4 5_565
N7 H7A O3 0.91 2.46 3.364(2) 173.3 7
O3 H3 N3 0.74(3) 2.35(3) 3.027(2) 153(3) .
N8 H8B O2 0.91 2.63 3.476(3) 154.5 1_545
N8 H8B O1 0.91 2.29 3.127(3) 151.9 1_545
N8 H8A O2 0.91 2.19 3.053(3) 158.6 7_455
N7 H7C O2 0.91 2.16 3.013(3) 155.3 .
N7 H7B O2 0.91 2.60 3.274(3) 131.5 7_455
N7 H7B N2 0.91 2.68 3.268(3) 123.4 5
N7 H7A O1 0.91 2.65 3.129(3) 113.4 5_565
N7 H7A O3 0.91 2.46 3.364(2) 173.3 7
O3 H3 N3 0.74(3) 2.35(3) 3.027(2) 153(3) .
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
N2 N3 N4 C1 0.6(3) .
N4 N3 N2 N1 -0.3(3) .
N3 N2 N1 C1 -0.1(3) .
N3 N2 N1 N5 -174.7(2) .
C1 N1 N5 N6 73.9(3) .
N2 N1 N5 N6 -112.9(2) .
N1 N5 N6 O1 0.7(3) .
N1 N5 N6 O2 -177.95(19) .
N3 N4 C1 N1 -0.6(3) .
N3 N4 C1 C1 177.83(13) 2
N2 N1 C1 N4 0.5(3) .
N5 N1 C1 N4 174.3(2) .
N2 N1 C1 C1 -178.02(12) 2
N5 N1 C1 C1 -4.2(3) 2
