Supramolecular Structural Variations with Changes in Anion and Solvent in Silver(I) Complexes of a Semirigid, Bitopic Tris(pyrazolyl)methane Ligand
Daniel L. Reger; Radu F. Semeniuc; Vitaly Rassolov; Mark D. Smith; Inorganic Chemistry 43 (2004) 537–554; doi:10.1021/ic035207i

data_4310489
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Supramolecular Structural Variations with Changes in Anion and Solvent in
 Silver(I) Complexes of a Semirigid, Bitopic Tris(pyrazolyl)methane Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              537
_journal_page_last               554
_journal_paper_doi               10.1021/ic035207i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
; 
[Ag2 (C30 H30 N12 O2) (CH3CN)2] 
 (PF6)0.78 (SbF6)1.22 
 (C H3 C N)0.25 (C4 H10 O)0.25 
;
_chemical_formula_sum
'C35.5 H39.25 Ag2 F12 N14.25 O2.25 P0.78 Sb1.22'
_chemical_formula_weight         1317.99
_chemical_name_systematic
; 
 ? 
;
_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                78.255(2)
_cell_angle_beta                 77.464(2)
_cell_angle_gamma                78.424(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4348(11)
_cell_length_b                   15.3224(16)
_cell_length_c                   15.8339(16)
_cell_measurement_reflns_used    7212
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.362
_cell_measurement_theta_min      2.625
_cell_volume                     2386.9(4)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21877
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.5822
_exptl_absorpt_correction_T_min  0.4256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         9707
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                7668
_reflns_number_total             9707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035207isi20031021_053618_8.cif
_cod_data_source_block           6
_cod_original_formula_sum
'C35.50 H39.25 Ag2 F12 N14.25 O2.25 P0.78 Sb1.22'
_cod_database_code               4310489