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_7203713
_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            'C89 H57 Ag2 F6 N17 O6 S2 Zn2'
_chemical_formula_weight         1985.12
_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                 98.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.888(9)
_cell_length_b                   15.171(5)
_cell_length_c                   32.904(11)
_cell_measurement_reflns_used    832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      3
_cell_volume                     12274(7)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1022
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            95734
_diffrn_reflns_theta_full        23.10
_diffrn_reflns_theta_max         23.10
_diffrn_reflns_theta_min         0.96
_diffrn_standards_decay_%        8
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         17207
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1628
_reflns_number_observed          9267
_reflns_number_total             17207
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b417709f.txt
_cod_data_source_block           3
_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      P21/n
_cod_database_code               7203713
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        20