Silver(i) complexes with oxazoline-containing tripodal ligands: structure variation via counter anions and reaction conditions
Huang, Yong-Qing; Shen, Zhong-Liang; Okamura, Taka-aki; Wang, Yan; Wang, Xiao-Feng; Sun, Wei-Yin; Yu, Jin-Quan; Ueyama, Norikazu; Dalton Transactions  (2008) 204–213; doi:10.1039/b714502k

data_7003226
_publ_section_title
;
 Silver(i) complexes with oxazoline-containing tripodal ligands:
 structure variation via counter anions and reaction conditions
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              204
_journal_page_last               213
_journal_paper_doi               10.1039/b714502k
_journal_year                    2008
_chemical_formula_moiety         'C36 H39 Ag3 Cl3 N9 O18'
_chemical_formula_sum            'C36 H39 Ag3 Cl3 N9 O18'
_chemical_formula_weight         1315.72
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.013(2)
_cell_length_b                   24.013(2)
_cell_length_c                   14.319(2)
_cell_measurement_reflns_used    3342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.94
_cell_volume                     7150.5(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13663
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.9170
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3425
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+29.5321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                3003
_reflns_number_total             3425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714502k.txt
_cod_data_source_block           7
_cod_original_cell_volume        7150.5(12)
_cod_original_sg_symbol_H-M      R3C
_cod_database_code               7003226