AgI Bimetallic Molecular Clips with Adaptive Coordination Behavior for Supramolecular Chemistry
Stefan Welsch; Christophe Lescop; Manfred Scheer; Régis Réau; Inorganic Chemistry 47 (2008) 8592–8594; doi:10.1021/ic801222j

data_4306392
_publ_section_title
;
AgI Bimetallic Molecular Clips with Adaptive Coordination Behavior for
Supramolecular Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8592
_journal_page_last               8594
_journal_paper_doi               10.1021/ic801222j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C120 H100 Ag4 Cl0 F24 N12 P8'
_chemical_formula_sum            'C120 H100 Ag4 Cl0 F24 N12 P8'
_chemical_formula_weight         2845.36
_chemical_name_systematic
;
 ?
;
_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                87.832(3)
_cell_angle_beta                 72.812(3)
_cell_angle_gamma                87.074(3)
_cell_formula_units_Z            1
_cell_length_a                   13.676(1)
_cell_length_b                   15.285(1)
_cell_length_c                   18.349(1)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      1.16
_cell_volume                     3658.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46899
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.109
_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     792
_refine_ls_number_reflns         14911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0668P)^2^+1.4701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                11858
_reflns_number_total             14911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801222j_si_002_1.cif
_cod_data_source_block           compound_3b
_cod_original_cell_volume        3659(2)
_cod_database_code               4306392