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_4117057
_publ_section_title
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 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            'C228 H223.84 Cl7.92 N16 O33.68 Zn0.04'
_chemical_formula_weight         4010.33
_chemical_name_common
'tetramesitylporphyrin diacid, perchlorate salt'
_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                97.800(10)
_cell_angle_beta                 99.16(2)
_cell_angle_gamma                98.12(2)
_cell_formula_units_Z            1
_cell_length_a                   14.288(3)
_cell_length_b                   19.153(11)
_cell_length_c                   19.622(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    127(1)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      -20.5
_cell_volume                     5179(4)
_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      293(2)
_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  0.1026
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33898
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        'no measurable decay'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             2109
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.499
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.169
_refine_ls_hydrogen_treatment    'noref except cental hydrogen atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1488
_refine_ls_number_reflns         26136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.169
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_obs          0.0796
_refine_ls_shift/esd_max         0.310
_refine_ls_shift/esd_mean        0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+6.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2112
_refine_ls_wR_factor_obs         0.1752
_reflns_number_observed          15339
_reflns_number_total             26149
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9716214_3.cif
_cod_data_source_block           sd:h4tmp2+
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+6.1391P] 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^)+(0.0749P)^2^+6.1391P] 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        5178.9(40)
_cod_database_code               4117057