Preparation and Crystal Structure of Diaqua(?-5,5'-bistetrazolato-?4N1,N2,N5,N6)copper(II)
Joas, Manuel; Klapοtke, Thomas M.; Stierstorfer, Jοrg; Crystals 2 (2012) 958–966; doi:10.3390/cryst2030958

data_1508390
_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 H~2~O'
_chemical_name_systematic
Diaqua(\m-5,5'-bistetrazolato-\k^4^N^1^,N^2^,N^5^,N^6^)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 <i>et al.</i>, 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       '\w 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/[\s^2^(Fo^2^)+(0.0546P)^2^+0.1196P] where P=(Fo^2^+2Fc^2^)/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     >2\s(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