Factors Influencing Tetranuclear [2 x 2] Grid vs Dinuclear Side-by-Side Structures for Silver(I) Complexes of Pyridazine-Based Bis-Bidentate Ligands
Jason R. Price; Nicholas G. White; Alejandro Perez-Velasco; Geoffrey B. Jameson; Christopher A. Hunter; Sally Brooker; Inorganic Chemistry 47 (2008) 10729–10738; doi:10.1021/ic800959s

data_4306040
_publ_section_title
;
Factors Influencing Tetranuclear [2 x 2] Grid vs Dinuclear Side-by-Side
Structures for Silver(I) Complexes of Pyridazine-Based Bis-Bidentate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10729
_journal_page_last               10738
_journal_paper_doi               10.1021/ic800959s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C95.8 H109.4 Ag4 B4 F16 N20.2 O5'
_chemical_formula_weight         2402.56
_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                78.652(2)
_cell_angle_beta                 85.772(2)
_cell_angle_gamma                81.763(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6114(6)
_cell_length_b                   18.7137(8)
_cell_length_c                   21.0146(9)
_cell_measurement_temperature    83(2)
_cell_volume                     5188.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      83(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II area detector'
_diffrn_measurement_method       'CCD area detector'
_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  0.1125
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            115563
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2435
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         20363
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0452P)^2^+26.4469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                12502
_reflns_number_total             20363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800959s_si_001_1.cif
_cod_data_source_block           jrp91ag
_cod_original_formula_sum        'C95.80 H109.40 Ag4 B4 F16 N20.20 O5'
_cod_database_code               4306040