(1<i>RS</i>,4<i>S</i><i>R</i>,8<i>S</i><i>R</i>,11<i>RS</i>,15<i>S</i><i>R</i>,18<i>RS</i>,22<i>RS</i>,25<i>S</i><i>R</i>)-1,4:8,11:15,18:22,25-Tetraethano-29<i>H</i>,31<i>H</i>-tetrabenzo[<i>b,g,l,q</i>]porphine chloroform disolvate
Aramaki, Shinji; Sakai, Yoshimasa; Yanagisawa, Hiroyuki; Senju, Takatoshi; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o675–o677; doi:10.1107/S1600536805004435

data_2205335
_publ_section_title
;(1<i>RS</i>,4<i>S</i><i>R</i>,8<i>S</i><i>R</i>,11<i>RS</i>,15<i>S</i><i>R</i>,18<i>RS</i>,22<i>RS</i>,25<i>S</i><i>R</i>)-1,4:8,11:15,18:22,25-Tetraethano-29<i>H</i>,31<i>H</i>-tetrabenzo[<i>b,g,l,q</i>]porphine
 chloroform disolvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o675
_journal_page_last               o677
_journal_paper_doi               10.1107/S1600536805004435
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C44 H38 N4, 2C H Cl3'
_chemical_formula_moiety         'C44 H38 N4, 2C H Cl3'
_chemical_formula_sum            'C46 H40 Cl6 N4'
_chemical_formula_weight         861.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.282(2)
_cell_length_b                   17.433(3)
_cell_length_c                   11.664(2)
_cell_measurement_reflns_used    9212
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      4.5
_cell_volume                     2004.5(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 2004)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9753
_diffrn_measured_fraction_theta_max 0.9753
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '48 frames, \d \w = 15\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.183
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18024
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3592
_refine_ls_R_factor_gt           0.1250
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3110
_reflns_number_gt                1286
_reflns_number_total             3592
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6482.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205335
_cod_database_fobs_code          2205335