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_4329042
_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         'C25 H30 Ag2 N10 O2, 2(B F4)'
_chemical_formula_sum            'C25 H30 Ag2 B2 F8 N10 O2'
_chemical_formula_weight         891.95
_space_group_IT_number           1
_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                80.108(7)
_cell_angle_beta                 77.305(7)
_cell_angle_gamma                77.748(7)
_cell_formula_units_Z            1
_cell_length_a                   7.9175(15)
_cell_length_b                   8.3277(18)
_cell_length_c                   12.571(3)
_cell_measurement_reflns_used    7785
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.52
_cell_volume                     783.3(3)
_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      89(2)
_diffrn_measured_fraction_theta_full 0.653
_diffrn_measured_fraction_theta_max 0.653
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8503
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         3.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       plate
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         3270
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+8.4369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                3182
_reflns_number_total             3270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2025582_si_001_5.cif
_cod_data_source_block           djh650b_complex5
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               4329042