<i>catena</i>-Poly[[bis[μ-1,2-bis(1-methyltetrazol-5-yl)ethane-κ^2^<i>N</i>^4^:<i>N</i>^4'^]bis[chlorocopper(II)]]-di-μ-chloro]
Ivashkevich, Dmitry O.; Lyakhov, Alexander S.; Pytleva, Dariya S.; Voitekhovich, Sergei V.; Gaponik, Pavel N.; Acta Crystallographica Section C 59 (2003) m221–m223; doi:10.1107/S0108270103008977

data_2013237
_publ_section_title
<i>catena</i>-Poly[[bis[\m-1,2-bis(1-methyltetrazol-5-yl)ethane-\k^2^<i>N</i>^4^:<i>N</i>^4'^]bis[chlorocopper(II)]]-di-\m-chloro]
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m221
_journal_page_last               m223
_journal_paper_doi               10.1107/S0108270103008977
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu2 Cl4 (C6 H10 N8)2]'
_chemical_formula_moiety         'C12 H20 Cl4 Cu2 N16'
_chemical_formula_sum            'C12 H20 Cl4 Cu2 N16'
_chemical_formula_weight         657.32
_chemical_name_systematic        ?
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7320(10)
_cell_length_b                   11.500(2)
_cell_length_c                   14.640(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      14.32
_cell_volume                     1133.4(3)
_computing_cell_refinement       'R3m software (Nicolet, 1980)'
_computing_data_collection       'R3m software (Nicolet, 1980)'
_computing_data_reduction        'Omnibus (Galdecka, 2002)'
_computing_molecular_graphics
'Ortep 3 for Windows (Farrugia, 1997), Platon (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1917
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.389
_exptl_absorpt_correction_T_max  0.5620
_exptl_absorpt_correction_T_min  0.3180
_exptl_absorpt_correction_type   \f-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.556
_refine_ls_extinction_coef       0.064(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0501P)^2^+0.7797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                1637
_reflns_number_total             1733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1134.cif
_cod_data_source_block           I
_cod_database_code               2013237
_cod_database_fobs_code          2013237