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_4511555
_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         'C10 H10 Ag1 F6 N4 P1 S1'
_chemical_formula_sum            'C10 H10 Ag F6 N4 P S'
_chemical_formula_weight         471.12
_chemical_name_common            CBC
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             2003-11-28T14:33:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.646(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9188(2)
_cell_length_b                   12.8858(5)
_cell_length_c                   11.7449(4)
_cell_measurement_reflns_used    4319
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     1475.30(8)
_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      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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      -0.0274039
_diffrn_orient_matrix_UB_12      -0.0069542
_diffrn_orient_matrix_UB_13      0.0774183
_diffrn_orient_matrix_UB_21      -0.025462
_diffrn_orient_matrix_UB_22      0.0751581
_diffrn_orient_matrix_UB_23      -0.0021549
_diffrn_orient_matrix_UB_31      -0.0955209
_diffrn_orient_matrix_UB_32      -0.018039
_diffrn_orient_matrix_UB_33      -0.0388238
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8258
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Tan
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.8496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                3501
_reflns_number_total             4291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050011%2Bsi20050110_060632.cif
_cod_data_source_block           "'[Ag(L)](PF6)_Compound_2'"
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C10 H10 Ag1 F6 N4 P S'
_cod_database_code               4511555