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_7005764
_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_formula_moiety         'C22 H28 N2 Ni O8, 2(H2 O)'
_chemical_formula_sum            'C22 H32 N2 Ni O10'
_chemical_formula_weight         543.21
_chemical_name_systematic
;
[Ni(N-(-)-acetyl-phenylephrine)~2~].2H~2~O
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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             2007-02-09T12:39:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.023(14)
_cell_angle_beta                 85.64(2)
_cell_angle_gamma                84.945(18)
_cell_formula_units_Z            1
_cell_length_a                   7.369(2)
_cell_length_b                   7.3700(19)
_cell_length_c                   11.279(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     591.2(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Unknown
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_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            3189
_diffrn_reflns_theta_full        26.988
_diffrn_reflns_theta_max         26.988
_diffrn_reflns_theta_min         1.864
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_correction_T_min  0.7219
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.013(14)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.00022
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0429
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                3097
_reflns_number_total             3189
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            b705195f.txt
_cod_data_source_block           publish8
_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 N2 Ni1 O10'
_cod_database_code               7005764