Inclusion of Terpenes bypara-Acyl Calix[4]arenes
Ramon, Gaelle; Coleman, Anthony W.; Nassimbeni, Luigi R.; Crystal Growth & Design 6 (2006) 132–; doi:10.1021/cg050240w

data_4504508
_publ_section_title
;
 Inclusion of Terpenes bypara-Acyl Calix[4]arenes
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              132
_journal_paper_doi               10.1021/cg050240w
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         C52H64O8&#x00B7;C10H14O
_chemical_formula_sum            'C70 H94 O9'
_chemical_formula_weight         967.30
_chemical_melting_point          150
_chemical_name_common            none
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.371(3)
_cell_length_b                   21.945(4)
_cell_length_c                   15.966(3)
_cell_measurement_reflns_used    8334
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      1.3
_cell_volume                     5385.6(18)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics    'WebLab ViewerPro (1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'synchrotron image plate MAR345'
_diffrn_measurement_method       -
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           -
_diffrn_radiation_wavelength     0.97260
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_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8434
_diffrn_reflns_theta_full        19.40
_diffrn_reflns_theta_max         19.40
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Clear plates'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8434
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.0907
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1487P)^2^+13.2287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                7951
_reflns_number_total             8434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050240wsi20050817_011314.cif
_cod_data_source_block           c:\xseed\c6carv~1\c6caral
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5385.6(19)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4504508