Induced assembly of a catenated chain of edge-sharing silver(i) dodecahedra with embedded acetylide by silver(ii)-tmc (tmc = 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)
Wang, Quan-Ming; Mak, Thomas C. W.; Chemical Communications  (2001) 807–; doi:10.1039/b009765i

data_7115075
_publ_section_title
;
 Induced assembly of a catenated chain of edge-sharing silver(i)
 dodecahedra with embedded acetylide by silver(ii)-tmc (tmc =
 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              807
_journal_paper_doi               10.1039/b009765i
_journal_year                    2001
_chemical_formula_sum            'C26 H36 Ag7 B F19 N4 O12'
_chemical_formula_weight         1723.49
_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                71.8260(10)
_cell_angle_beta                 89.5180(10)
_cell_angle_gamma                85.2870(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1641(3)
_cell_length_b                   16.9942(7)
_cell_length_c                   17.4266(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2289.05(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15584
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7355
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.074
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10864
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                6130
_reflns_number_total             10864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009765i.txt
_cod_data_source_block           f116
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115075