5,11,17,23-Tetramethyl-2,8,14,20-tetrakis(2-phenylethyl)-4,6,10,12,16,18,22,24-octahydroxycalix[4]arene methanol pentasolvate 0.10-hydrate
Friedrich, Holger B.; Howie, R. Alan; Maguire, Glenn E. M.; Mc Kay, Michael G.; Acta Crystallographica Section E 63 (2007) o4346–o4346; doi:10.1107/S160053680705012X

data_2215978
_publ_section_title
;5,11,17,23-Tetramethyl-2,8,14,20-tetrakis(2-phenylethyl)-4,6,10,12,16,18,22,24-octahydroxycalix[4]arene
 methanol pentasolvate 0.10-hydrate
;
_journal_coeditor_code           HG2307
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4346
_journal_page_last               o4346
_journal_paper_doi               10.1107/S160053680705012X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C64 H64 O8, 5C H4 O, 0.103H2 O'
_chemical_formula_moiety         'C64 H64 O8, 5(C H4 O), 0.103(H2 O)'
_chemical_formula_sum            'C69 H84.21 O13.103'
_chemical_formula_weight         1123.22
_chemical_melting_point          .555E-305
_chemical_name_common            '2-phenethyl octol'
_chemical_name_systematic
;
5,11,17,23-tetramethyl-2,8,14,16-tetrakis(2-phenylethyl)pentacyclo
[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-4,6,10,12,16,18,22,24-octol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8385(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3109(3)
_cell_length_b                   30.6151(7)
_cell_length_c                   16.5024(3)
_cell_measurement_reflns_used    39787
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      34.0683
_cell_measurement_theta_min      3.6476
_cell_volume                     6212.1(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Xcalibur-2 area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74273
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.7852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[empirical absorption correction using spherical harmonics,
implemented in the SCALE3 ABSPACK scaling algorithm of
CrysAlis RED (Oxford Diffraction, 2006)]
;
_exptl_crystal_colour            light_orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         14218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+4.858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                10324
_reflns_number_total             14218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2307.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               2215978
_cod_database_fobs_code          2215978