Silver⋯X‒aryl (X = I and Br) interaction in a network assembly with a flexible polynuclear silver‒ethynide supramolecular synthon
Zang, Shuang-Quan; Cheng, Ping-Shing; Mak, Thomas C. W.; CrystEngComm 11 (2009) 1061–; doi:10.1039/b900308h

data_7200887
_publ_section_title
;
 Silver&#x22EF;X--aryl (X = I and Br) interaction in a network assembly
 with a flexible polynuclear silver--ethynide supramolecular synthon
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1061
_journal_paper_doi               10.1039/b900308h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C38 H22 Ag10 Br2 F24 N2 O20'
_chemical_formula_sum            'C38 H22 Ag10 Br2 F24 N2 O20'
_chemical_formula_weight         2521.10
_chemical_name_common            ((AgL2)(AgCF3CO2)4(H2O)(CH3CN))2
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.284(3)
_cell_length_b                   15.081(2)
_cell_length_c                   24.440(4)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.210
_cell_measurement_theta_min      2.500
_cell_volume                     6370.5(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41655
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    4.394
_exptl_absorpt_correction_T_max  0.417
_exptl_absorpt_correction_T_min  0.3334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         14125
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+13.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                8871
_reflns_number_total             14125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900308h.txt
_cod_data_source_block           4
_cod_original_cell_volume        6370.3(17)
_cod_database_code               7200887