meso-Substituted expanded porphyrins: new and stable hexaphyrins
Neves, Maria G. P. M. S.; Martins, Rosália M.; Tomé, Augusto C.; Silvestre, Armando J. D.; Silva, Artur M. S.; Félix, Vitor; Cavaleiro, José A. S.; Drew, Michael G. B.; Chemical Communications  (1999) 385–; doi:10.1039/a808952c

data_7110412
_publ_section_title
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 meso-Substituted expanded porphyrins: new and stable hexaphyrins
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_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              385
_journal_paper_doi               10.1039/a808952c
_journal_year                    1999
_chemical_formula_sum            'C66 H14 F30 N6'
_chemical_formula_weight         1460.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.31
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.911
_cell_length_b                   27.242
_cell_length_c                   19.466
_cell_measurement_temperature    293(2)
_cell_volume                     5785.940
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.616
_diffrn_measured_fraction_theta_max 0.616
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12030
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.168
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.2304
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1704P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2750
_reflns_number_gt                2533
_reflns_number_total             7246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            808952csup1.cif
_cod_data_source_block           f
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1704P)^2^+0.0000P] 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^)+(0.1704P)^2^+0.0000P] 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        5785.9
_cod_database_code               7110412