Poly[[bis{μ~3~-tris[2-(1<i>H</i>-tetrazol-1-yl)ethyl]amine}copper(II)] bis(perchlorate)]
Werner, Franz; Tokuno, Kenji; Hasegawa, Miki; Linert, Wolfgang; Mereiter, Kurt; Acta Crystallographica Section E 66 (2010) m399–m400; doi:10.1107/S1600536810008998

data_2225437
_publ_section_title
;
 Poly[[bis{\m~3~-tris[2-(1<i>H</i>-tetrazol-1-yl)ethyl]amine}copper(II)]
 bis(perchlorate)]
;
_journal_coeditor_code           BQ2196
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m399
_journal_page_last               m400
_journal_paper_doi               10.1107/S1600536810008998
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C9 H15 N13)2] (Cl O4)2'
_chemical_formula_moiety         'C18 H30 Cu N26 +, 2(Cl O4 -)'
_chemical_formula_sum            'C18 H30 Cl2 Cu N26 O8'
_chemical_formula_weight         873.12
_chemical_name_systematic
;
Poly[[bis{\m~3~-tris[2-(1<i>H</i>-tetrazol-1-yl)ethyl]amine}copper(II)]
bis(perchlorate)]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.2330(10)
_cell_angle_beta                 74.6520(10)
_cell_angle_gamma                71.6020(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5902(3)
_cell_length_b                   9.4932(4)
_cell_length_c                   11.8446(5)
_cell_measurement_reflns_used    7355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      2.37
_cell_volume                     844.19(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT, SADABS and XPREP (Bruker, 2003)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18905
_diffrn_reflns_theta_full        30.97
_diffrn_reflns_theta_max         30.97
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             447
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0428P)^2^+0.3030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                5160
_reflns_number_total             5317
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2196.cif
_cod_data_source_block           I
_cod_database_code               2225437
_cod_database_fobs_code          2225437