Four new 2D porous polymeric frames from the self-assembly of silver triflate and silver tosylate with free-base and Zn-metallated 5,10,15,20-tetra(4-pyridyl)porphyrin
Carlucci, Lucia; Ciani, Gianfranco; Proserpio, Davide M.; Porta, Francesca; CrystEngComm 7 (2005) 78–; doi:10.1039/b417709f

data_7203712
_publ_section_title
;
 Four new 2D porous polymeric frames from the self-assembly of silver
 triflate and silver tosylate with free-base and Zn-metallated
 5,10,15,20-tetra(4-pyridyl)porphyrin
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              78
_journal_paper_doi               10.1039/b417709f
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C78 H62 Ag2 Cl4 N12 O6 S2'
_chemical_formula_weight         1685.06
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.113(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.5979(12)
_cell_length_b                   9.8860(6)
_cell_length_c                   22.9546(13)
_cell_measurement_reflns_used    1004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     4994.4(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            68828
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        4
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8836
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_obs          0.0712
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2631
_refine_ls_wR_factor_obs         0.2357
_reflns_number_gt                5382
_reflns_number_total             8836
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b417709f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7203712
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        20