Desymmetrization of a meso-diol complex derived from [Cr(CO)3(eta6-5,8-naphthoquinone)]: use of new diamine acylation catalysts.
Kündig, E Peter; Lomberget, Thierry; Bragg, Ryan; Poulard, Cyril; Bernardinelli, Gérald; Chemical communications (Cambridge, England)  (2004) 1548–1549; doi:10.1039/b404006f

data_7102713
_publ_section_title
;
 Desymmetrization of a meso-diol complex derived from
 [Cr(CO)3(eta6-5,8-naphthoquinone)]: use of new diamine acylation
 catalysts.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1548
_journal_page_last               1549
_journal_paper_doi               10.1039/b404006f
_journal_year                    2004
_chemical_formula_moiety         'C13 H6 Cr O5'
_chemical_formula_sum            'C13 H6 Cr O5'
_chemical_formula_weight         294.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2003-09-25
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2004-03-12
_cell_angle_alpha                87.055(15)
_cell_angle_beta                 73.479(14)
_cell_angle_gamma                86.175(14)
_cell_formula_units_Z            2
_cell_length_a                   7.1180(8)
_cell_length_b                   7.6777(9)
_cell_length_c                   10.9461(14)
_cell_measurement_reflns_used    5241
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      3.03
_cell_volume                     571.90(13)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7602
_diffrn_reflns_theta_full        28.2
_diffrn_reflns_theta_max         28.2
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  .9436
_exptl_absorpt_correction_T_min  .8447
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            dark-violet
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .06
_refine_diff_density_max         .574
_refine_diff_density_min         -1.636
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.55(2)
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1809
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .00015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.00015(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .041
_reflns_number_gt                1788
_reflns_number_total             2787
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b404006f.txt
_cod_data_source_block           LOMBA
_cod_depositor_comments
;
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_database_code               7102713