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_4329041
_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         'C42 H48 Ag2 N16 O4, C F3 O3 S, 3(C H3 N O2)'
_chemical_formula_sum            'C46 H57 Ag2 F3 N19 O13 S'
_chemical_formula_weight         1388.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5504(5)
_cell_length_b                   29.2736(9)
_cell_length_c                   25.1803(7)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      2.25
_cell_volume                     10725.4(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            100846
_diffrn_reflns_theta_full        22.68
_diffrn_reflns_theta_max         22.68
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       rod
_exptl_crystal_F_000             5656
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         7148
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0354P)^2^+76.3723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                6423
_reflns_number_total             7148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2025582_si_001_4.cif
_cod_data_source_block           djh746_complex4
_cod_database_code               4329041