#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:30:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237469 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/71/7237172.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_7237172
loop_
_publ_author_name
'Szimhardt, Norbert'
'Wurzenberger, Maximilian H. H.'
'Zeisel, Lukas'
'Gruhne, Michael S.'
'Lommel, Marcus'
'Stierstorfer, Jörg'
_publ_section_title
;
 Maximization of the energy capability level in transition metal complexes
 through application of 1-amino- and 2-amino-5H-tetrazole ligands
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              16257
_journal_paper_doi               10.1039/C8TA06326E
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C2 H6 Cl2 Cu N10'
_chemical_formula_sum            'C2 H6 Cl2 Cu N10'
_chemical_formula_weight         304.61
_chemical_name_common
'dichlorido bis(2-aminotetrazolyl) copper(II)'
_chemical_name_systematic
;
dichlorido bis(2-aminotetrazolyl) copper(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date
;
'Fri Dec 02 12:09:50 2016'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.579(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8468(5)
_cell_length_b                   3.6679(2)
_cell_length_c                   18.5122(12)
_cell_measurement_reflns_used    1367
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.0220
_cell_measurement_theta_min      5.2430
_cell_volume                     464.73(5)
_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 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00   96.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00  100.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   19.0000 -120.0000 114

#__ type_ start__ end____ width___ exp.time_
  4 omega  -87.00  -12.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  129.0000  -87.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega -111.00  -78.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  179.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
  6 omega  -97.00  -71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  -30.0000 26

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0753711000
_diffrn_orient_matrix_UB_12      -0.0699876000
_diffrn_orient_matrix_UB_13      -0.0215762000
_diffrn_orient_matrix_UB_21      -0.0572293000
_diffrn_orient_matrix_UB_22      0.0380366000
_diffrn_orient_matrix_UB_23      -0.0316346000
_diffrn_orient_matrix_UB_31      0.0423490000
_diffrn_orient_matrix_UB_32      0.1761106000
_diffrn_orient_matrix_UB_33      -0.0017523000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2907
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         4.405
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.92278
_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            green
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_description       block
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0246
_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)+(0.0277P)²+0.1545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                831
_reflns_number_total             920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta06326e2.cif
_cod_data_source_block           lx582
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_database_code               7237172
_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   0.438
_shelx_estimated_absorpt_t_max   0.722
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Cu01 Cu 1.0000 1.0000 0.0000 0.01260(15) Uani 1 2 d S P
Cl1 Cl 0.78472(9) 0.40117(16) -0.05385(3) 0.01517(17) Uani 1 1 d . .
N1 N 0.6102(3) 1.1409(6) 0.16959(11) 0.0176(5) Uani 1 1 d . .
N2 N 0.7651(3) 0.9740(5) 0.19901(10) 0.0124(4) Uani 1 1 d . .
N3 N 0.9005(3) 0.8873(6) 0.15386(10) 0.0143(4) Uani 1 1 d . .
N4 N 0.8343(3) 1.0089(5) 0.09004(10) 0.0122(4) Uani 1 1 d . .
N5 N 0.7885(4) 0.8757(7) 0.27150(11) 0.0192(5) Uani 1 1 d . .
C1 C 0.6580(4) 1.1557(7) 0.10084(13) 0.0164(5) Uani 1 1 d . .
H1 H 0.585(4) 1.255(8) 0.0690(14) 0.019(7) Uiso 1 1 d . .
H5B H 0.838(5) 1.041(8) 0.2887(18) 0.027(10) Uiso 1 1 d . .
H5A H 0.668(4) 0.810(8) 0.2901(14) 0.023(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'
Cl Cl 0.1484 0.1585 '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'
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
N4 Cu01 N4 180.0 . 3_775
N4 Cu01 Cl1 88.83(6) . 1_565
N4 Cu01 Cl1 91.17(6) 3_775 1_565
N4 Cu01 Cl1 91.17(6) . 3_765
N4 Cu01 Cl1 88.83(6) 3_775 3_765
Cl1 Cu01 Cl1 180.00(2) 1_565 3_765
C1 N1 N2 101.39(19) . .
N3 N2 N1 115.02(18) . .
N3 N2 N5 119.3(2) . .
N1 N2 N5 125.7(2) . .
N2 N3 N4 104.87(19) . .
N3 N4 C1 106.73(19) . .
N3 N4 Cu01 122.41(15) . .
C1 N4 Cu01 130.58(17) . .
N2 N5 H5B 104(2) . .
N2 N5 H5A 110.0(17) . .
H5B N5 H5A 116(3) . .
N1 C1 N4 112.0(2) . .
N1 C1 H1 122.1(18) . .
N4 C1 H1 125.9(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 N4 2.0422(19) .
Cu01 N4 2.0422(19) 3_775
Cu01 Cl1 2.2915(6) 1_565
Cu01 Cl1 2.2915(6) 3_765
Cl1 Cu01 2.2914(6) 1_545
N1 C1 1.324(3) .
N1 N2 1.328(3) .
N2 N3 1.305(3) .
N2 N5 1.395(3) .
N3 N4 1.331(3) .
N4 C1 1.342(3) .
N5 H5B 0.76(3) .
N5 H5A 0.93(3) .
C1 H1 0.85(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
N5 H5B N3 0.76(3) 2.42(3) 3.131(3) 157(3) 2_755
N5 H5B Cl1 0.76(3) 2.96(3) 3.336(2) 114(3) 4_576
N5 H5A N1 0.93(3) 2.16(3) 3.090(3) 178(3) 2_645
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
C1 N1 N2 N3 -0.2(3)
C1 N1 N2 N5 -177.5(2)
N1 N2 N3 N4 1.1(3)
N5 N2 N3 N4 178.6(2)
N2 N3 N4 C1 -1.5(2)
N2 N3 N4 Cu01 173.02(14)
N2 N1 C1 N4 -0.8(3)
N3 N4 C1 N1 1.5(3)
Cu01 N4 C1 N1 -172.39(16)
