Tris(μ-1,6-diaminohexane)diterephthalatotetrasilver(I) dihydrate
Zhu, Hai-Liang; Wang, Zao-Gui; Lin, Yong-Shan; Zou, Ying; Tang, Lu-Lu; Shao, Si-Chang; Acta Crystallographica Section E 59 (2003) m942–m943; doi:10.1107/S1600536803020373

data_2202865
_publ_section_title
;
 Tris(\m-1,6-diaminohexane)diterephthalatotetrasilver(I) dihydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m942
_journal_page_last               m943
_journal_paper_doi               10.1107/S1600536803020373
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ag4 (C8 H4 O4)2 (C6 H14 N2)3], 2H2 O'
_chemical_formula_moiety         'C17 H28 Ag2 N3 O4, H2 O'
_chemical_formula_sum            'C17 H30 Ag2 N3 O5'
_chemical_formula_weight         572.18
_chemical_name_systematic
;
Tris(1,6-diaminohexane)diterephthalatotetrasilver(I) dihydrate
;
_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                110.08(3)
_cell_angle_beta                 98.73(3)
_cell_angle_gamma                96.31(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2200(10)
_cell_length_b                   10.928(2)
_cell_length_c                   13.919(3)
_cell_measurement_reflns_used    4208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.75
_cell_volume                     1003.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4537
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.983
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.949
_refine_ls_extinction_coef       0.0038(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0429P)^2^+1.1362P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                3353
_reflns_number_total             3814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6175.cif
_cod_data_source_block           I
_cod_original_cell_volume        1003.9(3)
_cod_database_code               2202865
_cod_database_fobs_code          2202865