Diverse structural assemblies and variable conductivities of silver-hexamethylenetetramine coordination polymers with 2-, 3-, and 4-sulfobenzoate ligands
Zheng, Xiao-Feng; Zhu, Long-Guan; CrystEngComm 12 (2010) 2878–; doi:10.1039/c000028k

data_7212427
_publ_section_title
;
 Diverse structural assemblies and variable conductivities of
 silver-hexamethylenetetramine coordination polymers with 2-, 3-, and
 4-sulfobenzoate ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2878
_journal_paper_doi               10.1039/c000028k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C26 H36 Ag4 N8 O12 S2, 2(H2 O)'
_chemical_formula_sum            'C26 H40 Ag4 N8 O14 S2'
_chemical_formula_weight         1184.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.4990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8954(10)
_cell_length_b                   12.1734(9)
_cell_length_c                   22.9113(17)
_cell_measurement_reflns_used    8333
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.32
_cell_volume                     3573.5(5)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18203
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.021
_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+244.7464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2686
_refine_ls_wR_factor_ref         0.2709
_reflns_number_gt                5642
_reflns_number_total             6233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000028k.txt
_cod_data_source_block           3-sb-complex-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212427