Diamminebis[5-(pyrimidin-2-yl-κ<i>N</i>^1^)tetrazolato-κ<i>N</i>^1^]copper(II) dihydrate
Liu, Ju-Tao; Fan, Sheng-Di; Acta Crystallographica Section E 63 (2007) m1942–m1942; doi:10.1107/S1600536807028668

data_2214177
_publ_section_title
;Diamminebis[5-(pyrimidin-2-yl-\k<i>N</i>^1^)tetrazolato-\k<i>N</i>^1^]copper(II)
 dihydrate
;
_journal_coeditor_code           ER2035
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1942
_journal_page_last               m1942
_journal_paper_doi               10.1107/S1600536807028668
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C5 H3 N6)2 (N H3)2], 2H2 O'
_chemical_formula_moiety         'C10 H12 Cu N14, 2(H2 O)'
_chemical_formula_sum            'C10 H16 Cu N14 O2'
_chemical_formula_weight         427.91
_chemical_name_systematic
;Diamminebis[5-(pyrimidin-2-yl-\k<i>N</i>^1^)tetrazolato-\k<i>N</i>^1^]copper(II)
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                97.048(3)
_cell_angle_beta                 90.214(2)
_cell_angle_gamma                97.777(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1533(12)
_cell_length_b                   9.5708(16)
_cell_length_c                   13.155(2)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3879
_cell_measurement_theta_min      2.5061
_cell_volume                     885.4(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5086
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.627
_refine_ls_extinction_coef       0.096(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0583P)^2^+0.2049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                3104
_reflns_number_total             3549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2035.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Balancing the opening and closing italics markup tags ("<i>", "</i>")
 in the _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_database_code               2214177
_cod_database_fobs_code          2214177