<i>meso</i>-5,10,15,20-Tetrakis(4-hydroxy-3-methoxyphenyl)porphyrin propionic acid monosolvate
Leonarska, Agnieszka; Zubko, Maciej; Kuś, Piotr; Kusz, Joachim; Ratuszna, Alicja; Acta Crystallographica Section E 68 (2012) o2797–o2798; doi:10.1107/S1600536812036495

data_2236109
_publ_section_title
;
 <i>meso</i>-5,10,15,20-Tetrakis(4-hydroxy-3-methoxyphenyl)porphyrin
 propionic acid monosolvate
;
_journal_coeditor_code           BT5999
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2797
_journal_page_last               o2798
_journal_paper_doi               10.1107/S1600536812036495
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C48 H38 N4 O8, C3 H6 O2'
_chemical_formula_moiety         'C48 H38 N4 O8, C3 H6 O2'
_chemical_formula_sum            'C51 H44 N4 O10'
_chemical_formula_weight         872.90
_chemical_name_systematic
;
<i>meso</i>-5,10,15,20-Tetrakis(4-hydroxy-3-methoxyphenyl)porphyrin propionic
acid monosolvate
;
_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                112.850(6)
_cell_angle_beta                 98.560(5)
_cell_angle_gamma                97.480(5)
_cell_formula_units_Z            1
_cell_length_a                   6.8715(5)
_cell_length_b                   12.0783(7)
_cell_length_c                   14.3772(10)
_cell_measurement_reflns_used    4163
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      65.9308
_cell_measurement_theta_min      3.4154
_cell_volume                     1063.97(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9919
_diffrn_reflns_theta_full        66.04
_diffrn_reflns_theta_max         66.04
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.251
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.3935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                3098
_reflns_number_total             3688
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5999.cif
_cod_data_source_block           I
_cod_original_cell_volume        1063.97(12)
_cod_database_code               2236109
_cod_database_fobs_code          2236109