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_1504516
_publ_section_title
;
 Dimeric assemblies from 1,2,3-triazole-appended Zn(II) porphyrins with
 control of NH-tautomerism in 1,2,3-triazole.
;
_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            'C122 H122 Cl12 N16 O4 Zn2'
_chemical_formula_weight         2432.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                80.678(5)
_cell_angle_beta                 70.485(5)
_cell_angle_gamma                70.749(5)
_cell_formula_units_Z            2
_cell_length_a                   17.527(5)
_cell_length_b                   19.313(5)
_cell_length_c                   19.410(5)
_cell_measurement_reflns_used    5593
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.21
_cell_volume                     5837(3)
_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 0.861
_diffrn_measured_fraction_theta_max 0.861
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35153
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_correction_T_min  0.8651
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.182
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1551
_refine_ls_number_reflns         24729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0929
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2828
_refine_ls_wR_factor_ref         0.3159
_reflns_number_gt                16916
_reflns_number_total             24729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7028299-file004.cif
_cod_data_source_block           71010cmaeda
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1504516