Tetrakis(2-hydroxyphenyl)ethene and Derivatives. A Structurally Preorganized Tetradentate Ligand System for Polymetallic Coordination Chemistry and Catalysis
Udo Verkerk; Megumi Fujita; Trevor L. Dzwiniel; Robert McDonald; Jeffrey M. Stryker; Journal of the American Chemical Society 124 (2002) 9988–9989; doi:10.1021/ja027436u

data_4115089
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton Alberta T6G 2G2
  Canada
;
_publ_contact_author_email       jeff.stryker@ualberta.ca
_publ_contact_author_fax         1(780)4928231
_publ_contact_author_name        'Dr Jeffrey M. Stryker'
_publ_contact_author_phone       1(780)4923891
_publ_section_title
;
 Tetrakis(2-hydroxyphenyl)ethene and Derivatives. A Structurally
 Preorganized Tetradentate Ligand System for Polymetallic Coordination
 Chemistry and Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9988
_journal_page_last               9989
_journal_paper_doi               10.1021/ja027436u
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C45.5 H60 Al4 O4'
_chemical_formula_weight         778.85
_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           'manual editing of SHELXL template'
_cell_angle_alpha                78.881(3)
_cell_angle_beta                 74.132(3)
_cell_angle_gamma                83.404(3)
_cell_formula_units_Z            4
_cell_length_a                   12.7113(5)
_cell_length_b                   17.9077(7)
_cell_length_c                   20.9008(9)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      27.49
_cell_volume                     4480.7(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4/RA'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12078
_diffrn_reflns_theta_max         57.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        <1%
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.4395
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         .791
_refine_diff_density_min         -.588
_refine_diff_density_rms         .084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         11418
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_obs          0.0858
_refine_ls_shift/esd_max         0.058
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1110P)^2^+13.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2456
_refine_ls_wR_factor_obs         0.2150
_reflns_number_observed          8507
_reflns_number_total             11424
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja027436u_s2_3.cif
_cod_data_source_block           compound(8)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1110P)^2^+13.2939P] 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^)+( 0.1110P)^2^+13.2939P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4115089