New microporous copper(II) coordination polymers based upon bifunctional 1,2,4-triazole/tetrazolate bridges
Bondar, Oksana A.; Lukashuk, Liliana V.; Lysenko, Andrey B.; Krautscheid, Harald; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V.; CrystEngComm 10 (2008) 1216–; doi:10.1039/b806671j

data_7202191
_publ_section_title
;
 New microporous copper(II) coordination polymers based upon
 bifunctional 1,2,4-triazole/tetrazolate bridges
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1216
_journal_paper_doi               10.1039/b806671j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         '(C20 H16 Br Cu N12), Br, 12(H2 O)'
_chemical_formula_sum            'C20 H40 Br2 Cu N12 O12'
_chemical_formula_weight         864.00
_chemical_name_common
;
Copper(ii) Bromide 1:2 Complex with 1,4-bi(1,2,4-triazol-4-
yl)benzene, Dodecahydrate
;
_chemical_name_systematic
;
Copper(II) Bromide 1:2 Complex with
1,4-bi(1,2,4-triazol-4-yl)benzene, Dodecahydrate
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   28.449(3)
_cell_length_b                   15.7732(17)
_cell_length_c                   7.2593(7)
_cell_measurement_reflns_used    6978
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      3.82
_cell_volume                     3257.5(6)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.700.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe Imaging plate diffraction system'
_diffrn_measurement_method       '\f oscillation 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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6978
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.200
_exptl_absorpt_correction_T_max  0.7203
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS, (Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.011(2)
_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   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                1197
_reflns_number_total             1874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806671j.txt
_cod_data_source_block           (4)
_cod_original_cell_volume        3257.4(6)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7202191