Hydrogen-Bonded Porphyrinic Solids: Supramolecular Networks of Octahydroxy Porphyrins
P. Bhyrappa; Scott R. Wilson; Kenneth S. Suslick; Journal of the American Chemical Society 119 (1997) 8492–8502; doi:10.1021/ja971093w

data_4117017
_publ_section_title
;
 Hydrogen-Bonded Porphyrinic Solids: Supramolecular Networks of
 Octahydroxy Porphyrins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8492
_journal_page_last               8502
_journal_paper_doi               10.1021/ja971093w
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         'C93 H75 N11 O8'
_chemical_formula_sum            'C93 H65 N11 O8'
_chemical_formula_weight         1464.56
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
; 
? 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.105(4)
_cell_length_b                   25.744(7)
_cell_length_c                   14.022(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      10.49
_cell_measurement_theta_min      6.22
_cell_volume                     3811(2)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'CAD4 (Enraf-Nonius) PROFILE (Coppens, 1972)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1971)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega-theta scan profiles'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.1291
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6452
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_obs          0.0622
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+2.7821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1755
_refine_ls_wR_factor_obs         0.1305
_reflns_number_observed          3062
_reflns_number_total             6106
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971093w_2.cif
_cod_data_source_block           H2T(3',5'-DHP)P.7C6H5CN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+2.7821P] 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^)+(0.0655P)^2^+2.7821P] 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        3810.6(19)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4117017