Self-Assembly of Infinite Double Helical and Tubular Coordination Polymers from Ag(CF3SO3) and 1,3-Bis(4-pyridyl)propane
Lucia Carlucci; Gianfranco Ciani; Dorothea W. v. Gudenberg; Davide M. Proserpio; Inorganic Chemistry 36 (1997) 3812–3813; doi:10.1021/ic970803w

data_4323575
_publ_section_title
;
 Self-Assembly of Infinite Double Helical and Tubular Coordination
 Polymers from Ag(CF3SO3) and 1,3-Bis(4-pyridyl)propane
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3812
_journal_page_last               3813
_journal_paper_doi               10.1021/ic970803w
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C67 H70 Ag2 F6 N10 O6 S2'
_chemical_formula_weight         1505.2
_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                70.04(2)
_cell_angle_beta                 83.31(3)
_cell_angle_gamma                63.57(2)
_cell_formula_units_Z            1
_cell_length_a                   10.745(5)
_cell_length_b                   12.039(2)
_cell_length_c                   16.469(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1791.6(10)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       cubic
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         2940
_refine_ls_number_restraints     12
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_obs          0.0965
_refine_ls_shift/esd_max         -0.263
_refine_ls_shift/esd_mean        0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+9.1830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2451
_reflns_number_observed          2639
_reflns_number_total             6272
_reflns_observed_criterion       >1sigma(I)
_cod_data_source_file            ic970803w_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+9.1830P] 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^)+(0.1370P)^2^+9.1830P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1791.6(9)
_cod_database_code               4323575