Conformational Flexibility in Dodecasubstituted Porphyrins
Daniel J. Nurco; Craig J. Medforth; Timothy P. Forsyth; Marilyn M. Olmstead; Kevin M. Smith; Journal of the American Chemical Society 118 (1996) 10918–10919; doi:10.1021/ja962164e

data_4117201
_publ_contact_author
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Dan Nurco, Chemistry Department, University of California, Davis, 95616 USA
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_publ_contact_author_email       nurco@chem.ucdavis.edu
_publ_section_title
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 Conformational Flexibility in Dodecasubstituted Porphyrins
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10918
_journal_page_last               10919
_journal_paper_doi               10.1021/ja962164e
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C92 H34 F28 N4'
_chemical_formula_sum            'C92 H34 F28 N4'
_chemical_formula_weight         1727.23
_chemical_name_common            H~2~F~28~DPP
_chemical_name_systematic
; 
  5,10,15,20-tetrakis-(pentafluorophenyl)-2,3,7,8,12,13,17,18-octakis-(4- 
  fluorophenyl)-porphyrin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6290(10)
_cell_length_b                   8.7210(10)
_cell_length_c                   25.700(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      3.9
_cell_volume                     3589.9(6)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        XDISK
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'Siemens SHELXTL V. 5.03'
_computing_structure_solution    'Siemens SHELXTL V. 5.03'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       '\q - 2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5639
_diffrn_reflns_theta_max         56.86
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       needle
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_obs          0.0554
_refine_ls_shift/esd_max         -0.023
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+3.7332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1087
_refine_ls_wR_factor_obs         0.0925
_reflns_number_observed          3203
_reflns_number_total             4811
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja962164e_2.cif
_cod_data_source_block           08xa
_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^)+(0.0204P)^2^+3.7332P] 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^)+(0.0204P)^2^+3.7332P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4117201