Assembly of Discrete, One-, Two-, and Three-Dimensional Silver(I) Supramolecular Complexes Containing Encapsulated Acetylide Dianion with Nitrogen-Donor Spacers
Quan-Ming Wang; Thomas C. W. Mak; Inorganic Chemistry 42 (2003) 1637–1643; doi:10.1021/ic026019f

data_4313283
_publ_section_title
;
 Assembly of Discrete, One-, Two-, and Three-Dimensional Silver(I)
 Supramolecular Complexes Containing Encapsulated Acetylide Dianion with
 Nitrogen-Donor Spacers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1637
_journal_page_last               1643
_journal_paper_doi               10.1021/ic026019f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C56 H57 Ag14 F42 N8 O30.5'
_chemical_formula_weight         3638.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   22.7676(10)
_cell_length_b                   17.8221(8)
_cell_length_c                   47.066(2)
_cell_measurement_temperature    293(2)
_cell_volume                     19097.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            124243
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             13832
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.943
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.000152(9)
_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   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1414
_refine_ls_number_reflns         23078
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0616P)^2^+102.6504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                17192
_reflns_number_total             23078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026019fsi20021222_111119_2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        19097.9(14)
_cod_original_formula_sum        'C56 H57 Ag14 F42 N8 O30.50'
_cod_database_code               4313283