Sensitivity of Silver(I) Complexes of a Pyrimidine-Hydrazone Ligand to Solvent, Counteranion, and Metal-to-Ligand Ratio Changes
Daniel J. Hutchinson; Scott A. Cameron; Lyall R. Hanton; Stephen C. Moratti; Inorganic Chemistry 51 (2012) 5070–5081; doi:10.1021/ic2025582

data_4329040
_publ_contact_author             'Hanton, Lyall R.'
_publ_contact_author_email       lhanton@Chemistry.otago.ac.nz
_publ_section_title
;
 Sensitivity of Silver(I) Complexes of a Pyrimidine-Hydrazone Ligand to
 Solvent, Counteranion, and Metal-to-Ligand Ratio Changes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5070
_journal_page_last               5081
_journal_paper_doi               10.1021/ic2025582
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C50.58 H60 Ag4 F1.73 N20 O5.73 S0.58, 3.42(C F3 O3 S),O'
_chemical_formula_sum            'C54 H60 Ag4 F12 N20 O17 S4'
_chemical_formula_weight         2048.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 127.895(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   21.065(4)
_cell_length_b                   27.459(5)
_cell_length_c                   15.881(3)
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.45
_cell_volume                     7249(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43788
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       plate
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.604
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         6732
_refine_ls_number_restraints     358
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0782
_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^)+(0.1108P)^2^+101.9079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                6107
_reflns_number_total             6732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2025582_si_001_3.cif
_cod_data_source_block           djh123_complex3
_cod_database_code               4329040