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_4117021
_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         'C95 H100 Cl Mn N4 O12'
_chemical_formula_sum            'C95 H100 Cl Mn N4 O12'
_chemical_formula_weight         1580.18
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.71(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.937(4)
_cell_length_b                   16.443(5)
_cell_length_c                   19.541(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      10.17
_cell_measurement_theta_min      7.00
_cell_volume                     4289(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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.1601
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6223
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.196
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         5942
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.2283
_refine_ls_R_factor_obs          0.0792
_refine_ls_shift/esd_max         -0.049
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+15.1864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2707
_refine_ls_wR_factor_obs         0.1738
_reflns_number_observed          2568
_reflns_number_total             5946
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja971093w_6.cif
_cod_data_source_block           Mn[T(3',5'-DHP)P](THF)2.Cl.2THF.5C6H5CH3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+15.1864P] 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^+15.1864P] 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        4289.0(22)
_cod_database_code               4117021