Tetrakis(dimethylammonium) <i>trans</i>-dichloridobis[5,5'-(pyrazine-2,3-diyl)bis(1<i>H</i>-tetrazol-1-ido-κ<i>N</i>^1^)]copper(II)
Liao, Ju-Hsiou; Shi, Pei-Shan; Acta Crystallographica Section E 68 (2012) m1234–; doi:10.1107/S1600536812036896

data_2236534
_publ_section_title
;
 Tetrakis(dimethylammonium)
 <i>trans</i>-dichloridobis[5,5'-(pyrazine-2,3-diyl)bis(1<i>H</i>-tetrazol-1-ido-\k<i>N</i>^1^)]copper(II)
;
_journal_coeditor_code           PK2440
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1234
_journal_paper_doi               10.1107/S1600536812036896
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C2 H8 N)4 [Cu (C6 H2 N10)2 Cl2]'
_chemical_formula_moiety         '4(C2 H8 N +), C12 H4 Cl2 Cu N20 4-'
_chemical_formula_sum            'C20 H36 Cl2 Cu N24'
_chemical_formula_weight         747.17
_chemical_name_systematic
;
Tetrakis(dimethylammonium)
<i>trans</i>-dichloridobis[5,5'-(pyrazine-2,3-diyl)bis(1<i>H</i>-tetrazol-
1-ido-\k<i>N</i>^1^)]copper(II)
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.613(2)
_cell_length_b                   10.5671(9)
_cell_length_c                   15.0687(12)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.529
_cell_measurement_theta_min      5
_cell_volume                     3282.3(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f-\w scan'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18389
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0517P)^2^+1.6198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1888
_reflns_number_total             2079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2440.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               2236534
_cod_database_fobs_code          2236534