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_4323574
_publ_section_title
;
 Self-Assembly of Infinite Double Helical and Tubular Coordination
 Polymers from Ag(CF3SO3) and 1,3-Bis(4-pyridyl)propane
;
_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            'C14 H14 Ag F3 N2 O3 S'
_chemical_formula_weight         455.20
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.573(2)
_cell_length_b                   13.533(2)
_cell_length_c                   23.196(6)
_cell_measurement_reflns_used    103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.
_cell_measurement_theta_min      1.
_cell_volume                     3319.0(12)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13275
_diffrn_reflns_theta_max         26.
_diffrn_reflns_theta_min         1.
_diffrn_standards_decay_%        0.
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       column
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_obs          0.0565
_refine_ls_shift/esd_max         1.408
_refine_ls_shift/esd_mean        0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+5.7485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1406
_refine_ls_wR_factor_obs         0.1089
_reflns_number_observed          1483
_reflns_number_total             2973
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970803w_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+5.7485P] 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^)+(0.0487P)^2^+5.7485P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323574