Increasing Structural Dimensionality in Ag(I) Coordination Polymers Formed from the Same Flexible Multimodal Thioether Pyrazine Ligand
Amoore, Jarrod J. M.; Black, Cory A.; Hanton, Lyall R.; Spicer, Mark D.; Crystal Growth & Design 5 (2005) 1255–; doi:10.1021/cg050011+

data_4511556
_publ_section_title
;
 Increasing Structural Dimensionality in Ag(I) Coordination Polymers
 Formed from the Same Flexible Multimodal Thioether Pyrazine Ligand
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1255
_journal_paper_doi               10.1021/cg050011+
_journal_volume                  5
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H23 Ag2 B2 F8 N9 O2 S2'
_chemical_formula_structural     'C11 H23 AG2 B2 F8 N9 O2 S2'
_chemical_formula_sum            'C21 H23 Ag2 B2 F8 N9 O2 S2'
_chemical_formula_weight         889.96
_chemical_name_common            JAAGB
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-02-14T00:05:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.5034(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7108(1)
_cell_length_b                   13.2616(2)
_cell_length_c                   20.7926(3)
_cell_measurement_reflns_used    6844
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     2950.61(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.528348E-1
_diffrn_orient_matrix_UB_12      -0.415147E-1
_diffrn_orient_matrix_UB_13      -0.283512E-1
_diffrn_orient_matrix_UB_21      -0.75893E-1
_diffrn_orient_matrix_UB_22      -0.378474E-1
_diffrn_orient_matrix_UB_23      -0.160211E-1
_diffrn_orient_matrix_UB_31      -0.134975E-1
_diffrn_orient_matrix_UB_32      0.503003E-1
_diffrn_orient_matrix_UB_33      -0.354541E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12595
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.56
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+3.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                5973
_reflns_number_total             6725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050011%2Bsi20050110_060632.cif
_cod_data_source_block           "'[Ag(L)](BF4).1/2MeNO2_Compound_3'"
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               4511556