Copper(i) and silver(i) coordination frameworks involving extended bipyridazine bridges
Degtyarenko, Anna S.; Solntsev, Pavlo V.; Krautscheid, Harald; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V.; New Journal of Chemistry 32 (2008) 1910–; doi:10.1039/b801231h

data_7051946
_publ_section_title
;
 Copper(i) and silver(i) coordination frameworks involving extended
 bipyridazine bridges
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1910
_journal_paper_doi               10.1039/b801231h
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C66 H62 Ag6 N12 O22'
_chemical_formula_weight         2022.50
_chemical_name_systematic
;
Silver(I) Isophthalate 1:1 complex with 1,4-bi(pyridazin-4-yl)benzene,
Hydrate
;
_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                104.457(8)
_cell_angle_beta                 98.140(8)
_cell_angle_gamma                108.924(9)
_cell_formula_units_Z            1
_cell_length_a                   9.4238(6)
_cell_length_b                   14.2038(12)
_cell_length_c                   14.2032(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      3.86
_cell_volume                     1689.3(3)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11283
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         3.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  0.6904
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS, (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7302
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                4313
_reflns_number_total             7302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801231h.txt
_cod_data_source_block           (8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051946