1,4:8,11:15,18:22,25-Tetraethano-29<i>H</i>,31<i>H</i>-tetrabenzo[<i>b</i>,<i>g</i>,<i>l</i>,<i>q</i>]porphine toluene trisolvate
Aramaki, Shinji; Sakai, Yoshimasa; Yanagisawa, Hiroyuki; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o659–o661; doi:10.1107/S1600536805004228

data_2205328
_publ_section_title
;1,4:8,11:15,18:22,25-Tetraethano-29<i>H</i>,31<i>H</i>-tetrabenzo[<i>b</i>,<i>g</i>,<i>l</i>,<i>q</i>]porphine
 toluene trisolvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o659
_journal_page_last               o661
_journal_paper_doi               10.1107/S1600536805004228
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C44 H38 N4 , 3C7 H8'
_chemical_formula_moiety         'C44 H38 N4 , 3C7 H8'
_chemical_formula_sum            'C65 H62 N4'
_chemical_formula_weight         899.18
_chemical_name_systematic
;
1,4:8,11:15,18:22,25-Tetraethano-29H,31H-tetrabenzo[b,g,l,q]porphine toluene
trisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                117.17(2)
_cell_angle_beta                 103.69(2)
_cell_angle_gamma                92.56(2)
_cell_formula_units_Z            1
_cell_length_a                   9.986(3)
_cell_length_b                   11.682(3)
_cell_length_c                   12.222(4)
_cell_measurement_reflns_used    8380
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      56.92
_cell_measurement_theta_min      4.2
_cell_volume                     1213.0(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9289
_diffrn_measured_fraction_theta_max 0.9289
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       '48 frames, \d \w = 15\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8409
_diffrn_reflns_theta_full        56.92
_diffrn_reflns_theta_max         56.92
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3020
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                1754
_reflns_number_total             3020
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6474.cif
_cod_data_source_block           I
_cod_database_code               2205328