Linkage isomers of dibromobis(1-(2-methoxyethyl)tetrazole)copper(ii) containing either a bromide or a unique tetrazole bridge
Stassen, Arno F.; Grunert, Matthias; Mills, Allison M.; Spek, Anthony L.; Haasnoot, Jaap G.; Reedijk, Jan; Linert, Wolfgang; Dalton Transactions  (2003) 3628–; doi:10.1039/b303422d

data_7013001
_publ_section_title
;
 Linkage isomers of dibromobis(1-(2-methoxyethyl)tetrazole)copper(ii)
 containing either a bromide or a unique tetrazole bridge
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3628
_journal_paper_doi               10.1039/b303422d
_journal_year                    2003
_chemical_formula_moiety         'C8 H16 Br2 Cu N8 O2'
_chemical_formula_sum            'C8 H16 Br2 Cu N8 O2'
_chemical_formula_weight         479.65
_chemical_name_systematic
; 
catena-Poly[[trans-dibromocopper(II)]-bis-\m-1-(2-methoxyethyl)tetrazole-
\k^2^N^2^:N^4^]
;
_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                90.00
_cell_angle_beta                 106.293(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.116(7)
_cell_length_b                   8.489(5)
_cell_length_c                   9.023(5)
_cell_measurement_reflns_used    910
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      3.4
_cell_volume                     817.2(8)
_computing_cell_refinement       'SAINT (Bruker AXS, 2000)'
_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT, SADABS, XPREP (Bruker AXS, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Smart CCD platform 3-circle'
_diffrn_measurement_method       'phi + omega scans'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5920
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    6.242
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.177
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_preparation       'recrystallized from methanol'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0095(10)
_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   0.798
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0521P)^2^+0.2805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                1990
_reflns_number_total             2317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b303422d.txt
_cod_data_source_block           3_s2529_297K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7013001