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_7050469
_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            'C8 H8 Ag2 B2 F8 N6 O'
_chemical_formula_weight         593.56
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.451(2)
_cell_length_b                   9.450(2)
_cell_length_c                   24.193(6)
_cell_measurement_reflns_used    5508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.
_cell_measurement_theta_min      3.
_cell_volume                     2389.3(9)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       SMART
_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  0.1045
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21240
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.176
_refine_diff_density_min         -2.214
_refine_diff_density_rms         0.216
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_obs          0.0981
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+22.2515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2959
_refine_ls_wR_factor_obs         0.2773
_reflns_number_observed          2934
_reflns_number_total             4231
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b209580g.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pn21a
_cod_database_code               7050469
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        30