Stereochemistry of optically active nickel(ii) and cobalt(ii) coordination compounds derived from N-acetyl aminoalcohols
Vargas-Díaz, Gabriela; López-Sandoval, Horacio; Vázquez-Palma, Adriana B.; Flores-Alamo, Marcos; Peña-Hueso, Adrián; Sánchez-Ruíz, Sonia A.; Flores-Parra, Angelina; Contreras, Rosalinda; Barba-Behrens, Norah; Dalton Transactions  (2007) 4185–; doi:10.1039/b705195f

data_7005760
_publ_section_title
;
 Stereochemistry of optically active nickel(ii) and cobalt(ii)
 coordination compounds derived from N-acetyl aminoalcohols
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              4185
_journal_paper_doi               10.1039/b705195f
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H32 Co1 N2 O6'
_chemical_formula_sum            'C24 H32 Co N2 O6'
_chemical_formula_weight         503.46
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
[Co(N-acetyl-(+)-ephedrine)~2~]
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      41
_symmetry_space_group_name_Hall  'C -2ac 2'
_symmetry_space_group_name_H-M   'C 2 c b'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-02-08T14:46:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6971(2)
_cell_length_b                   26.2558(8)
_cell_length_c                   10.6396(3)
_cell_measurement_reflns_used    1579
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     2429.55(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.769215E-1
_diffrn_orient_matrix_UB_12      -0.241382E-1
_diffrn_orient_matrix_UB_13      -0.364968E-1
_diffrn_orient_matrix_UB_21      0.225985E-1
_diffrn_orient_matrix_UB_22      -0.249348E-1
_diffrn_orient_matrix_UB_23      0.686027E-1
_diffrn_orient_matrix_UB_31      -0.824196E-1
_diffrn_orient_matrix_UB_32      0.156911E-1
_diffrn_orient_matrix_UB_33      0.528723E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.039
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2619
_diffrn_reflns_theta_full        25.245
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.551
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.25
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.52(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0262
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1799
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000142
_refine_ls_shift/su_mean         0
_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:
0.545 0.451 0.234 0.637E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2346
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0379
_reflns_number_gt                1799
_reflns_number_total             2522
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            b705195f.txt
_cod_data_source_block           publish4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     'C -2bc 2'
_cod_original_formula_sum        'C24 H32 Co1 N2 O6'
_cod_database_code               7005760