Determination of the structure of 2(benzene-1,3,5-tricarboxylic acid)·1.5(pyrene)·2(methanol) and comparison with that of 2(benzene-1,3,5-tricarboxylic acid)·pyrene·2(ethanol)
Herbstein, Frank H.; Kapon, Moshe; Shteiman, Vitaly; Acta Crystallographica Section B 57 (2001) 692–696; doi:10.1107/S0108768101010527

data_2103724
_publ_section_title
;
 Determination of the structure of 2(benzene-1,3,5-tricarboxylic
 acid)&#x00B7;1.5(pyrene)&#x00B7;2(methanol) and comparison with that
 of 2(benzene-1,3,5-tricarboxylic acid)&#x00B7;pyrene&#x00B7;2(ethanol)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              692
_journal_page_last               696
_journal_paper_doi               10.1107/S0108768101010527
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C88 H70 O28'
_chemical_formula_weight         1575.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.880(2)
_cell_angle_beta                 95.020(2)
_cell_angle_gamma                90.140(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5330(5)
_cell_length_b                   13.5400(7)
_cell_length_c                   14.6440(9)
_cell_measurement_reflns_used    7840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.0
_cell_volume                     1878.57(18)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius (1997), KappaCCD Collect Program'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
 Molecular Structure Corporation (1999).
 ORTEP. TEXRAY Structure Analysis Package.
 MSC, 3200 Research Forest Drive, The
 Woodlands,TX 77381, USA.
;
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), CrystalMaker (Palmer, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0690
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6639
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    .105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             822
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .238
_refine_diff_density_min         -.166
_refine_ls_extinction_coef       .018(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          .1188
_refine_ls_R_factor_gt           .0577
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.2978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1409
_reflns_number_gt                3827
_reflns_number_total             6639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bk0091.cif
_cod_data_source_block           tmapyr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2103724
_cod_database_fobs_code          2103724