Undecenyl resorc[4]arene in the chair conformation as preorganized synthon for olefin metathesis
Ghirga, Francesca; D'Acquarica, Ilaria; Monache, Giuliano Delle; Toscano, Sara; Mannina, Luisa; Sobolev, Anatoly P.; Ugozzoli, Franco; Crocco, Domenico; Antiochia, Riccarda; Botta, Bruno; RSC Advances 3 (2013) 17567–; doi:10.1039/c3ra42943a

data_7239136
_publ_section_title
;
 Undecenyl resorc[4]arene in the chair conformation as preorganized
 synthon for olefin metathesis
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              17567
_journal_paper_doi               10.1039/c3ra42943a
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C88 H128 O16'
_chemical_formula_weight         1441.90
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                100.610(5)
_cell_angle_beta                 102.440(5)
_cell_angle_gamma                105.110(5)
_cell_formula_units_Z            1
_cell_length_a                   12.297(5)
_cell_length_b                   17.946(5)
_cell_length_c                   10.559(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      28
_cell_volume                     2124.3(15)
_computing_cell_refinement       'Dipchige software'
_computing_data_collection       'Dipchige software'
_computing_data_reduction        DIFAU92
_computing_molecular_graphics    'Accelrys DS-viewerPro'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1keV
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       'scintil counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7989
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    0.605
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thick column'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.021
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                2598
_reflns_number_total             7989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra42943a.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7239136