A cylindrical macrocycle with two diaza-18-crown-6 macrocycles encapsulating two silver cations
Plenio, Herbert; Diodone, Ralph; Acta Crystallographica Section C 55 (1999) IUC9800081–; doi:10.1107/S0108270199099990

data_2008110
_publ_section_title
;
 A cylindrical macrocycle with two diaza-18-crown-6 macrocycles
 encapsulating two silver cations
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800081
_journal_paper_doi               10.1107/S0108270199099990
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ag2 (C40 H62 Cl2 N4 O8)](C F3 S O3)2'
_chemical_formula_sum            'C42 H62 Ag2 Cl2 F6 N4 O14 S2'
_chemical_formula_weight         1311.72
_chemical_name_common            '(ClN2O4)2 - 2AgCF3SO3'
_chemical_name_systematic
;
\m-[35,44-dichloro-6,9,23,26,38,41,47,50-octaoxa-3,12,20,29-tetraaza-
pentacyclo[29.8^3,12^.8^20,29^.3^1,31^.1^1,31^.1^14,18^]dopentaconta
-14,16,18(44),31,33,1(35)-hexene]disilver(I)  bis(triflate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.150(2)
_cell_length_b                   9.028(2)
_cell_length_c                   25.637(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      2.3
_cell_volume                     2579.9(9)
_computing_cell_refinement       'Turbomole Enraf-Nonius'
_computing_data_collection       'Turbomole Enraf-Nonius'
_computing_data_reduction        'CADFOR and CADSEX (Keller, 1993)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5152
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 'every 100'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disks
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.848
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+2.5365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                4329
_reflns_number_total             5038
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qa0077.cif
_cod_data_source_block           rd24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+2.5365P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+2.5365P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008110
_cod_database_fobs_code          2008110