Chiral dinuclear vanadium(v) catalysts for oxidative coupling of 2-naphthols.
Takizawa, Shinobu; Katayama, Tomomi; Kameyama, Chiaki; Onitsuka, Kiyotaka; Suzuki, Takeyuki; Yanagida, Takeshi; Kawai, Tomoji; Sasai, Hiroaki; Chemical communications (Cambridge, England)  (2008) 1810–1812; doi:10.1039/b717068h

data_7103049
_publ_section_title
;
 Chiral dinuclear vanadium(v) catalysts for oxidative coupling of
 2-naphthols.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1810
_journal_page_last               1812
_journal_paper_doi               10.1039/b717068h
_journal_year                    2008
_chemical_absolute_configuration
; absolute configuration established by
the structure determination of a
compound containing a chiral reference
molecule of known absolute
configuration
;
_chemical_formula_moiety         'C34 H38 N2 Na O12 V2 '
_chemical_formula_sum            'C34 H38 N2 Na O12 V2'
_chemical_formula_weight         791.55
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      179
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   20.439(4)
_cell_length_b                   20.439(4)
_cell_length_c                   16.317(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      15.1
_cell_volume                     5903(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3033
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2454.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.71
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2233
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
2.5202 1.4479 1.8952
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                2233
_reflns_number_total             2680
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b717068h.txt
_cod_data_source_block           '_Vanadium_catalyst'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'hexgonal' was replaced with
'hexagonal' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C34 H38 N2 Na O12 V2 '
_cod_database_code               7103049