A new type of supramolecular entanglement in the silver(I) coordination polymer [Ag2(bpethy)5](BF4)2 [bpethy = 1,2-bis(4-pyridyl)ethyne]
Carlucci, Lucia; Ciani, Gianfranco; Proserpio, Davide M.; Chemical Communications  (1999) 449–; doi:10.1039/a809361j

data_7110428
_publ_section_title
;
 A new type of supramolecular entanglement in the silver(I) coordination
 polymer [Ag2(bpethy)5](BF4)2 [bpethy = 1,2-bis(4-pyridyl)ethyne]
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              449
_journal_paper_doi               10.1039/a809361j
_journal_year                    1999
_chemical_formula_sum            'C60 H40 Ag2 B2 F8 N10'
_chemical_formula_weight         1290.38
_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
_cell_angle_alpha                80.650(10)
_cell_angle_beta                 69.110(10)
_cell_angle_gamma                69.660(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3970(10)
_cell_length_b                   11.1090(10)
_cell_length_c                   13.696(2)
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1384.4(3)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21682
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1042
_refine_ls_wR_factor_obs         0.0978
_reflns_number_observed          5299
_reflns_number_total             8249
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809361jsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Trilinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P-1 (2)'
_cod_database_code               7110428
_exptl_absorpt_correction_nazim  2.63
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        15