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_7202192
_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_sum            'C56 H66 Cu4 F18 N30 O32 S6'
_chemical_formula_weight         2459.91
_chemical_name_common
;
Dihydroxo Tetracopper(ii) Triflate Complex with 1,4-bi(1,2,4-
triazol-4-yl)benzene, Dodecahydrate
;
_chemical_name_systematic
;
Dihydroxo Tetracopper(II) Triflate Complex with
1,4-bi(1,2,4-triazol-4-yl)benzene, Dodecahydrate
;
_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                102.339(2)
_cell_angle_beta                 104.3690(10)
_cell_angle_gamma                90.4770(10)
_cell_formula_units_Z            1
_cell_length_a                   13.3427(11)
_cell_length_b                   13.4047(12)
_cell_length_c                   13.5620(12)
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      3.11
_cell_volume                     2290.6(3)
_computing_cell_refinement       'SMART-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SMART-NT (Bruker, 1998)'
_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
'Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\w 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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19454
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.8516
_exptl_absorpt_correction_T_min  0.8422
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         9518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0252P)^2^+12.9571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                7046
_reflns_number_total             9518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806671j.txt
_cod_data_source_block           (5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202192