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_7005759
_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         'C22 H28 Co1 N2 O8, 2(H2 O)'
_chemical_formula_sum            'C22 H32 Co N2 O10'
_chemical_formula_weight         543.44
_chemical_name_common            (Co(N-(-)-acetyl-phenylephrine)!2$).2H!2$O
_chemical_name_systematic
;
[Co(N-(-)-acetyl-phenylephrine)~2~].2H~2~O
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_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             2007-02-09T12:46:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.9280(13)
_cell_angle_beta                 75.9946(14)
_cell_angle_gamma                84.7652(12)
_cell_formula_units_Z            1
_cell_length_a                   7.3617(2)
_cell_length_b                   7.3785(2)
_cell_length_c                   11.3521(3)
_cell_measurement_reflns_used    2447
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     594.40(3)
_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 0.979
_diffrn_measured_fraction_theta_max 0.948
_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      0.708522E-1
_diffrn_orient_matrix_UB_12      0.439249E-1
_diffrn_orient_matrix_UB_13      0.554962E-1
_diffrn_orient_matrix_UB_21      -0.107405
_diffrn_orient_matrix_UB_22      -0.243844E-1
_diffrn_orient_matrix_UB_23      0.710706E-1
_diffrn_orient_matrix_UB_31      0.560981E-1
_diffrn_orient_matrix_UB_32      -0.126831
_diffrn_orient_matrix_UB_33      0.12275E-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     0.0674
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4432
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         3.445
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_correction_T_min  0.9034
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             285
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.48
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack (1983), 4432 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.027(16)
_refine_ls_extinction_coef       42(7)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000087
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.00P)^2^ + 0.01P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0596
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                3424
_reflns_number_total             4432
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            b705195f.txt
_cod_data_source_block           3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C22 H32 Co1 N2 O10'
_cod_database_code               7005759