5,10,15,20-Tetrakis(4-acetyloxyphenyl)porphyrin including an unknown solvate
Miranda, Micael D.; Ramos Silva, Manuela; Maria, Teresa M. R.; Balakrishna, Avula; Sobral, Abilio J. F. N.; Acta Crystallographica Section E 68 (2012) o3462–o3463; doi:10.1107/S1600536812047332

data_2236892
_publ_section_title
;
 5,10,15,20-Tetrakis(4-acetyloxyphenyl)porphyrin including an unknown
 solvate
;
_journal_coeditor_code           HB6985
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3462
_journal_page_last               o3463
_journal_paper_doi               10.1107/S1600536812047332
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C52 H38 N4 O8'
_chemical_formula_moiety         'C52 H38 N4 O8'
_chemical_formula_sum            'C52 H38 N4 O8'
_chemical_formula_weight         846.86
_chemical_name_systematic
;
5,10,15,20-Tetrakis(4-acetyloxyphenyl)porphyrin including an unknown solvate
;
_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-97
_cell_angle_alpha                113.8620(10)
_cell_angle_beta                 97.771(2)
_cell_angle_gamma                98.060(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6203(2)
_cell_length_b                   14.1043(3)
_cell_length_c                   14.4936(3)
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.38
_cell_measurement_theta_min      2.85
_cell_volume                     1197.58(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1221P)^2^+0.5589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2281
_refine_ls_wR_factor_ref         0.2479
_reflns_number_gt                2956
_reflns_number_total             4566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6985.cif
_cod_data_source_block           I
_cod_database_code               2236892
_cod_database_fobs_code          2236892