Making conjugated connections to porphyrins: a comparison of alkyne, alkene, imine and azo links
Screen, Thomas E. O.; Blake, Iain M.; Rees, Leigh H.; Clegg, William; Borwick, Simon J.; Anderson, Harry L.; Journal of the Chemical Society, Perkin Transactions 1  (2002) 320–; doi:10.1039/b109915a

data_7204307
_publ_section_title
;
 Making conjugated connections to porphyrins: a comparison of alkyne,
 alkene, imine and azo links
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              320
_journal_paper_doi               10.1039/b109915a
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C57.75 H65 N6 Zn'
_chemical_formula_structural     'C57.75 H65 N6 Zn'
_chemical_formula_sum            'C57.75 H65 N6 Zn'
_chemical_formula_weight         908.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                97.162(6)
_cell_angle_beta                 97.805(6)
_cell_angle_gamma                103.870(6)
_cell_formula_units_Z            2
_cell_length_a                   12.780(8)
_cell_length_b                   14.281(7)
_cell_length_c                   14.546(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2519(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9336
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.7506
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             967
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9331
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_obs          0.0702
_refine_ls_shift/esd_max         -0.042
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+3.7113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2092
_refine_ls_wR_factor_obs         0.1925
_reflns_number_observed          7413
_reflns_number_total             9336
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b109915a.txt
_cod_data_source_block           str32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+3.7113P] 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^)+(0.1167P)^2^+3.7113P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2519.2(2)
_cod_database_code               7204307