Deliberate Design of a 3D Homochiral CuII/l-met/AgI Coordination Network Based on the Distinct Soft-Hard Recognition Principle
Tzuoo-Tsair Luo; Liang-Yu Hsu; Chan-Cheng Su; Chuen-Her Ueng; Tseng-Chang Tsai; Kuang-Lieh Lu; Inorganic Chemistry 46 (2007) 1532–1534; doi:10.1021/ic062132k

data_4307649
_publ_section_title
;
Deliberate Design of a 3D Homochiral CuII/l-met/AgI Coordination Network
Based on the Distinct Soft-Hard Recognition Principle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1532
_journal_page_last               1534
_journal_paper_doi               10.1021/ic062132k
_journal_volume                  46
_journal_year                    2007
_chemical_absolute_configuration rm
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H12 Ag2 Cu2 N4 O6 S4'
_chemical_formula_sum            'C30 H80 Ag3 Cu3 N9 O31 S6'
_chemical_formula_weight         1769.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-02-18T12:01:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.87300(10)
_cell_length_b                   16.90610(10)
_cell_length_c                   22.8297(2)
_cell_measurement_reflns_used    91185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      4.076
_cell_measurement_wavelength     0.71073
_cell_volume                     6126.36(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.268538E-1
_diffrn_orient_matrix_UB_12      0.161677E-1
_diffrn_orient_matrix_UB_13      -0.37772E-1
_diffrn_orient_matrix_UB_21      -0.565736E-1
_diffrn_orient_matrix_UB_22      0.7575E-3
_diffrn_orient_matrix_UB_23      -0.192654E-1
_diffrn_orient_matrix_UB_31      -0.6878E-2
_diffrn_orient_matrix_UB_32      0.568927E-1
_diffrn_orient_matrix_UB_33      0.109904E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44653
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.13
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.6053
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3580
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.09
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(11)
_refine_ls_extinction_coef       0.00032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+3.5522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                11509
_reflns_number_total             13889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062132ksi20061110_040658.cif
_cod_data_source_block           yen173
_cod_database_code               4307649