Silver(i) polymeric coordination frameworks assembled with the new multimodal ligand 2,2'-azobispyrazine
Carlucci, Lucia; Ciani, Gianfranco; Proserpio, Davide M.; Rizzato, Silvia; New Journal of Chemistry 27 (2003) 483–; doi:10.1039/b209580g

data_7050468
_publ_section_title
;
 Silver(i) polymeric coordination frameworks assembled with the new
 multimodal ligand 2,2'-azobispyrazine
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              483
_journal_paper_doi               10.1039/b209580g
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C16.5 H13 Ag Cl F6 N12 Sb'
_chemical_formula_weight         758.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 118.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.944(2)
_cell_length_b                   12.364(2)
_cell_length_c                   15.211(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     2469.9(9)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       omega-scan
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4523
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.258
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4344
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      1.412
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_obs          0.0460
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+2.0697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1125
_refine_ls_wR_factor_obs         0.1008
_reflns_number_observed          2687
_reflns_number_total             4344
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b209580g.txt
_cod_data_source_block           compound_2
_cod_original_cell_volume        2469.9(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C16.50 H13 Ag Cl F6 N12 Sb'
_cod_database_code               7050468
_exptl_absorpt_correction_nazim  3
_diffrn_measurement_domega       1.0+0.35tg(theta)
_diffrn_measurement_rtime        60