Dimeric assemblies from 1,2,3-triazole-appended Zn(II) porphyrins with control of NH-tautomerism in 1,2,3-triazole.
Maeda, Chihiro; Yamaguchi, Shigeru; Ikeda, Chusaku; Shinokubo, Hiroshi; Osuka, Atsuhiro; Organic letters 10 (2008) 549–552; doi:10.1021/ol7028299

data_1504515
_publ_section_title
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 Dimeric assemblies from 1,2,3-triazole-appended Zn(II) porphyrins with
 control of NH-tautomerism in 1,2,3-triazole.
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_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              549
_journal_page_last               552
_journal_paper_doi               10.1021/ol7028299
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C168 H191 N22 Zn2'
_chemical_formula_weight         2649.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.601(2)
_cell_angle_beta                 81.694(2)
_cell_angle_gamma                89.735(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1202(13)
_cell_length_b                   16.6253(16)
_cell_length_c                   17.5706(17)
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.30
_cell_volume                     3716.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22936
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8940
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1413
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.137(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1718
_refine_ls_number_reflns         18998
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+1.6045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                14632
_reflns_number_total             18998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7028299-file003.cif
_cod_data_source_block           70925cmaeda
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               1504515