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_7013000
_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                 105.989(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0015(2)
_cell_length_b                   8.3934(1)
_cell_length_c                   8.9823(1)
_cell_measurement_reflns_used    17243
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     797.34(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi + omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11042
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    6.397
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS in PLATON (Spek, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             470
_exptl_crystal_preparation       'recrystallized from methanol'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                1640
_reflns_number_total             1817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b303422d.txt
_cod_data_source_block           2_s2529a_150K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7013000