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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/83/1508390.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_1508390
loop_
_publ_author_name
'Joas, Manuel'
'Klap\otke, Thomas M.'
'Stierstorfer, J\org'
_publ_section_title
;
 Preparation and Crystal Structure of
 Diaqua(?-5,5'-bistetrazolato-?4N1,N2,N5,N6)copper(II)
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              958
_journal_page_last               966
_journal_paper_doi               10.3390/cryst2030958
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C2 H4 Cu N8 O2'
_chemical_formula_sum            'C2 H4 Cu N8 O2'
_chemical_formula_weight         235.68
_chemical_name_common            'CuBT * 2 H₂O'
_chemical_name_systematic
Diaqua(μ-5,5'-bistetrazolato-κ⁴N¹,N²,N⁵,N⁶)copper(II)
_space_group_IT_number           2
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Joas, Manuel'
_audit_creation_date             'Thu Sep 01 14:14:39 2011'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.928(19)
_cell_angle_beta                 109.295(17)
_cell_angle_gamma                92.470(14)
_cell_formula_units_Z            2
_cell_length_a                   7.4137(13)
_cell_length_b                   7.4890(13)
_cell_length_c                   7.5391(14)
_cell_measurement_reflns_used    1168
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3169
_cell_measurement_theta_min      4.7530
_cell_volume                     335.18(14)
_computing_cell_refinement
'CrysAlisPro 1.171.35.11 (Agilent Technologies, 2011)'
_computing_data_collection
'CrysAlisPro 1.171.35.11 (Agilent Technologies, 2011)'
_computing_data_reduction
'CrysAlisPro 1.171.35.11 (Agilent Technologies, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3451
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         4.76
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_T_max  0.6599
_exptl_absorpt_correction_T_min  0.5636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SCALE3 ABSPACK in CrysAlisPro 1.171.35.11 (Agilent Technologies, 2011)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0448
_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)+(0.0546P)²+0.1196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                1153
_reflns_number_total             1342
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C2H4CuN8O2_P-1_crystals-02-00958-s001_DC134.cif
_cod_data_source_block           gx511_chateigner_1508390
_cod_original_cell_volume        335.18(13)
_cod_database_code               1508390
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.80990(8) 0.04593(9) 0.26970(8) 0.0115(2) Uani 1 1 d .
O1 O 0.8057(5) 0.3008(5) 0.5295(5) 0.0157(7) Uani 1 1 d D
O2 O 0.8037(6) -0.2125(6) 0.0115(6) 0.0194(8) Uani 1 1 d D
N7 N 0.1444(6) -0.3696(7) -0.1527(6) 0.0144(9) Uani 1 1 d .
N4 N 0.5590(6) -0.3137(7) 0.4468(6) 0.0146(9) Uani 1 1 d .
N8 N 0.2427(6) -0.4172(6) -0.0028(6) 0.0145(9) Uani 1 1 d .
N2 N 0.8560(5) -0.1418(6) 0.5615(6) 0.0101(8) Uani 1 1 d .
N5 N 0.4063(6) -0.1087(7) 0.0839(6) 0.0161(9) Uani 1 1 d .
N6 N 0.2413(5) -0.1874(6) -0.0982(6) 0.0127(8) Uani 1 1 d .
N3 N 0.7466(6) -0.2514(7) 0.5968(7) 0.0160(9) Uani 1 1 d .
N1 N 0.7491(6) -0.1252(6) 0.3938(6) 0.0132(8) Uani 1 1 d .
C2 C 0.4023(6) -0.2532(7) 0.1397(7) 0.0113(9) Uani 1 1 d .
C1 C 0.5663(7) -0.2339(8) 0.3257(8) 0.0138(10) Uani 1 1 d .
H1A H 0.899(6) 0.421(5) 0.603(8) 0.018(14) Uiso 1 1 d D
H1B H 0.691(6) 0.336(12) 0.494(12) 0.06(2) Uiso 1 1 d D
H2B H 0.792(8) -0.333(5) 0.009(9) 0.025(16) Uiso 1 1 d D
H2A H 0.780(9) -0.211(11) -0.112(6) 0.039(18) Uiso 1 1 d 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'
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'
Cu Cu 0.3201 1.2651 '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
O2 Cu1 O1 177.54(14) . .
O2 Cu1 N6 90.33(16) . 2_655
O1 Cu1 N6 90.64(16) . 2_655
O2 Cu1 N1 89.50(15) . .
O1 Cu1 N1 88.76(15) . .
N6 Cu1 N1 158.24(16) 2_655 .
O2 Cu1 N2 93.77(15) . 2_756
O1 Cu1 N2 88.24(14) . 2_756
N6 Cu1 N2 101.63(14) 2_655 2_756
N1 Cu1 N2 100.10(14) . 2_756
Cu1 O1 H1A 121(4) . .
Cu1 O1 H1B 111(5) . .
H1A O1 H1B 105(6) . .
Cu1 O2 H2B 119(4) . .
Cu1 O2 H2A 117(4) . .
H2B O2 H2A 122(6) . .
N6 N7 N8 108.9(4) . .
C1 N4 N3 104.1(4) . .
N7 N8 C2 103.8(4) . .
N3 N2 N1 110.6(4) . .
N3 N2 Cu1 123.0(3) . 2_756
N1 N2 Cu1 125.6(3) . 2_756
N6 N5 C2 103.1(4) . .
N7 N6 N5 111.5(4) . .
N7 N6 Cu1 128.6(3) . 2_655
N5 N6 Cu1 119.4(3) . 2_655
N2 N3 N4 109.1(4) . .
N2 N1 C1 104.2(4) . .
N2 N1 Cu1 132.6(3) . .
C1 N1 Cu1 122.8(3) . .
N5 C2 N8 112.7(4) . .
N5 C2 C1 120.9(4) . .
N8 C2 C1 126.2(4) . .
N4 C1 N1 112.0(4) . .
N4 C1 C2 126.9(4) . .
N1 C1 C2 121.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.956(4) .
Cu1 O1 1.977(3) .
Cu1 N6 1.994(4) 2_655
Cu1 N1 2.027(4) .
Cu1 N2 2.269(4) 2_756
O1 H1A 0.896(10) .
O1 H1B 0.894(10) .
O2 H2B 0.897(10) .
O2 H2A 0.896(10) .
N7 N6 1.314(6) .
N7 N8 1.343(5) .
N4 C1 1.323(6) .
N4 N3 1.351(5) .
N8 C2 1.349(6) .
N2 N3 1.304(6) .
N2 N1 1.319(5) .
N2 Cu1 2.269(4) 2_756
N5 N6 1.332(5) .
N5 C2 1.339(6) .
N6 Cu1 1.994(4) 2_655
N1 C1 1.343(6) .
C2 C1 1.459(6) .
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
O1 H1A N7 0.896(10) 1.98(3) 2.812(5) 155(5) 1_666
O1 H1B N4 0.894(10) 2.06(6) 2.770(5) 135(7) 2_656
O2 H2B N8 0.897(10) 1.849(12) 2.746(5) 177(5) 2_645
O2 H2A N3 0.896(10) 1.990(17) 2.877(5) 170(6) 1_554
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_1
_geom_torsion_site_symmetry_4
N6 N7 N8 C2 -0.5(5) . .
N8 N7 N6 N5 1.1(5) . .
N8 N7 N6 Cu1 172.3(3) . 2_655
C2 N5 N6 N7 -1.1(5) . .
C2 N5 N6 Cu1 -173.2(3) . 2_655
N1 N2 N3 N4 0.6(5) . .
Cu1 N2 N3 N4 -169.7(3) 2_756 .
C1 N4 N3 N2 -0.3(5) . .
N3 N2 N1 C1 -0.7(5) . .
Cu1 N2 N1 C1 169.3(3) 2_756 .
N3 N2 N1 Cu1 171.8(3) . .
Cu1 N2 N1 Cu1 -18.3(6) 2_756 .
O2 Cu1 N1 N2 108.8(4) . .
O1 Cu1 N1 N2 -73.0(4) . .
N6 Cu1 N1 N2 -161.6(4) 2_655 .
N2 Cu1 N1 N2 15.0(5) 2_756 .
O2 Cu1 N1 C1 -80.0(4) . .
O1 Cu1 N1 C1 98.3(4) . .
N6 Cu1 N1 C1 9.6(7) 2_655 .
N2 Cu1 N1 C1 -173.7(4) 2_756 .
N6 N5 C2 N8 0.7(5) . .
N6 N5 C2 C1 175.8(4) . .
N7 N8 C2 N5 -0.1(5) . .
N7 N8 C2 C1 -175.0(4) . .
N3 N4 C1 N1 -0.1(5) . .
N3 N4 C1 C2 -179.6(4) . .
N2 N1 C1 N4 0.5(5) . .
Cu1 N1 C1 N4 -172.9(3) . .
N2 N1 C1 C2 180.0(4) . .
Cu1 N1 C1 C2 6.6(6) . .
N5 C2 C1 N4 154.5(5) . .
N8 C2 C1 N4 -31.1(8) . .
N5 C2 C1 N1 -24.9(7) . .
N8 C2 C1 N1 149.5(5) . .
