An Analysis of Porphyrin Molecular Flexibility Use of Porphyrin Diacids
Beisong Cheng; Orde Q. Munro; Helder M. Marques; W. Robert Scheidt; Journal of the American Chemical Society 119 (1997) 10732–10742; doi:10.1021/ja9716214

data_4117056
_publ_section_title
;
 An Analysis of Porphyrin Molecular Flexibility Use of Porphyrin Diacids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10732
_journal_page_last               10742
_journal_paper_doi               10.1021/ja9716214
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C200 H152 Cl8 N16 O32'
_chemical_formula_weight         3574.98
_chemical_name_common            'tetraphenylporhyrin dicacid, perchorate salt'
_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                 98.17(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   8.074(2)
_cell_length_b                   31.411(15)
_cell_length_c                   17.021(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      -20.5
_cell_volume                     4273(3)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (MESSERSCHMIDT & PFLUGRATH, 1987)'
_computing_molecular_graphics    'ORTEP-II (JOHNSON)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      127(1)
_diffrn_measurement_device       'enraf-nonius fast area-detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         "'rotating anode"
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3155
_diffrn_reflns_av_sigmaI/netI    0.2358
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24257
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        'no measurable decay'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          ?0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.296
_refine_ls_hydrogen_treatment    'noref except cental hydrogen atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      1.296
_refine_ls_R_factor_all          0.2523
_refine_ls_R_factor_obs          0.1073
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2745
_refine_ls_wR_factor_obs         0.2087
_reflns_number_observed          3652
_reflns_number_total             9686
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9716214_2.cif
_cod_data_source_block           sd:h4tpp2+
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0961P)^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^)+(0.0961P)^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        4272.9(27)
_cod_database_code               4117056