Synthesis, crystalline inclusion and structural study of bulkily stoppered and rigid framework molecular constructions
Torsten Müller; Wilhelm Seichter; Edwin Weber; New Journal of Chemistry 30 (2006) 751–; doi:10.1039/b516244k

data_7052234
_publ_contact_author_fax         '03731 393170'
_publ_contact_author_phone       '03731 392140'
_publ_section_title
;
 Synthesis, crystalline inclusion and structural study of bulkily
 stoppered and rigid framework molecular constructions
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              751
_journal_paper_doi               10.1039/b516244k
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C49 H72 O3.5'
_chemical_formula_weight         717.07
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                101.420(10)
_cell_angle_beta                 104.020(10)
_cell_angle_gamma                98.350(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5400(10)
_cell_length_b                   11.6160(10)
_cell_length_c                   18.944(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      38.596
_cell_measurement_theta_min      17.891
_cell_volume                     2159.7(8)
_computing_cell_refinement       Enraf-Nonius
_computing_data_collection       Enraf-Nonius
_computing_data_reduction        Helena
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9117
_diffrn_reflns_theta_max         74.62
_diffrn_reflns_theta_min         2.48
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.511
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.303
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         8834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_restrained_S_obs      1.303
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_obs          0.0993
_refine_ls_shift/esd_max         0.801
_refine_ls_shift/esd_mean        0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+2.0839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2778
_refine_ls_wR_factor_obs         0.2639
_reflns_number_observed          7135
_reflns_number_total             8839
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b516244k.txt
_cod_data_source_block           tomu13ad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+2.0839P] 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^)+(0.0921P)^2^+2.0839P] 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        2159.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49 H72 O3.50'
_cod_database_code               7052234