Tetraundecylpentacyclooctacosadodecaenoctol Tetraethanol Solvate, (I), and Tetraundecylpentacyclooctacosadodecaenedodecol Hydrate 2.5-Ethanol Solvate, (II)
Hibbs, David E.; Hursthouse, Michael B.; Malik, K. M. Abdul; Adams, Harry; Stirling, Charles J. M.; Davis, Frank; Acta Crystallographica Section C 54 (1998) 987–992; doi:10.1107/S0108270197019689

data_2007446
_publ_section_title
;
 Tetraundecylpentacyclooctacosadodecaenoctol Tetraethanol Solvate, (I),
 and Tetraundecylpentacyclooctacosadodecaenedodecol Hydrate 2.5-Ethanol
 Solvate, (II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              987
_journal_page_last               992
_journal_paper_doi               10.1107/S0108270197019689
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C72 H112 O12, 2.5C2 H6 O1, H2 O'
_chemical_formula_moiety         'C72 H112 O12, 2.5C2 H6 O1, H2 O'
_chemical_formula_sum            'C77 H129 O15.5'
_chemical_formula_weight         1302.80
_chemical_melting_point          353
_chemical_name_common            Tetraundecylpentacyclooctacosadodecaenedodecol
_chemical_name_systematic
;
2,8,14,20-Tetraundecylpentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]
octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-
4,5,6,10,11,12,16,17,18,22,23,24-dodecol
;
_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
_cell_angle_alpha                80.06(2)
_cell_angle_beta                 84.22(2)
_cell_angle_gamma                82.372(9)
_cell_formula_units_Z            2
_cell_length_a                   11.9971(14)
_cell_length_b                   12.700(2)
_cell_length_c                   25.742(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.84
_cell_volume                     3816.9(10)
_computing_cell_refinement       'REFINE in MADNES'
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSMAD (Karaulov, 1991)'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Delft Instruments FAST area-detector'
_diffrn_measurement_method       'Darr et al. (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.3873
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15282
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.882
_refine_ls_goodness_of_fit_obs   1.339
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         10102
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.896
_refine_ls_restrained_S_obs      1.361
_refine_ls_R_factor_all          0.150
_refine_ls_R_factor_obs          .084
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1184P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.241
_refine_ls_wR_factor_obs         .223
_reflns_number_observed          4254
_reflns_number_total             10102
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1222.cif
_cod_data_source_block           II
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (48 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1184P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1184P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3817.0(10)
_cod_database_code               2007446