Diaquabis[5-(2-pyrazin-2-yl)tetrazolato]copper(II)–pyrazine-2-carbonitrile (1/2)
Bensegueni, Mohamed Abdellatif; Cherouana, Aouatef; Dahaoui, Slimane; Boudraa, Issam; Acta Crystallographica Section E 70 (2014) m80–m81; doi:10.1107/S1600536814002293

data_2239419
_publ_section_title
;
 Diaquabis[5-(2-pyrazin-2-yl)tetrazolato]copper(II)--pyrazine-2-carbonitrile
 (1/2)
;
_journal_coeditor_code           QK2063
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m80
_journal_page_last               m81
_journal_paper_doi               10.1107/S1600536814002293
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C5 H3 N6)2 (H2 O)2], 2C5 H3 N3'
_chemical_formula_moiety         'C10 H10 Cu N12 O2, 2(C5 H3 N3)'
_chemical_formula_sum            'C20 H16 Cu N18 O2'
_chemical_formula_weight         604.06
_chemical_name_systematic
;
Diaquabis[5-(2-pyrazin-2-yl)tetrazolato]copper(II)--pyrazine-2-carbonitrile
(1/2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.591(2)
_cell_length_b                   12.784(3)
_cell_length_c                   7.216(2)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.2
_cell_volume                     1211.4(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Agilent SuperNova CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multi-layer
_diffrn_radiation_source         micro-source
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            72054
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.6090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                3265
_reflns_number_total             3711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qk2063sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239419
_cod_database_fobs_code          2239419