First asymmetric SmI2-induced cross-coupling of Cr(CO)3 aromatic nitrone complexes with carbonyl compounds
Chavarot, Murielle; Rivard, Micha�l; Rose-Munch, Fran�oise; Rose, Eric; Py, Sandrine; Chemical Communications  (2004) 2330–2331; doi:10.1039/b405406g

data_7111320
_publ_section_title
;
 First asymmetric SmI2-induced cross-coupling of Cr(CO)3 aromatic nitrone
 complexes with carbonyl compounds
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2330
_journal_page_last               2331
_journal_paper_doi               10.1039/b405406g
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C21 H23 Cr1 N1 O6 '
_chemical_formula_sum            'C21 H23 Cr N O6'
_chemical_formula_weight         437.40
_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
_audit_creation_date             04-11-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                110.720(13)
_cell_angle_beta                 101.703(19)
_cell_angle_gamma                100.932(11)
_cell_formula_units_Z            2
_cell_length_a                   9.2513(18)
_cell_length_b                   9.7274(12)
_cell_length_c                   13.164(3)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      4.3
_cell_volume                     1039.9(4)
_computing_cell_refinement
;
Dirax/lsq (Duisenberg & Schreurs, 1989-2000)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
EvalCCD (Duisenberg & Schreurs 1990-2000)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13582
_diffrn_reflns_theta_full        23.917
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.270
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       ' block '
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_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
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_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       41
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0710
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000148
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.972 0.347 0.693
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0658
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0453
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2617
_reflns_number_total             3934
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b405406gsup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C21 H23 Cr1 N1 O6 '
_cod_database_code               7111320