Metal complexes with a chiral N4 symmetrical Schiff base. Crystal structures of the ligand and its Cu(II) and Ni(II) “mono-helicates”
Miguel Vázquez; Manuel R. Bermejo; Jesús Sanmartín; Ana M. García-Deibe; Carlos Lodeiro; José Mahía; J. Chem. Soc., Dalton Trans.  (2002) 870–877; doi:10.1039/b107116p

data_7011066
_publ_section_title
;
 Metal complexes with a chiral N4 symmetrical Schiff base. Crystal
 structures of the ligand and its Cu(II) and Ni(II)
 &#x201C;mono-helicates&#x201D;
;
_journal_issue                   6
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              870
_journal_page_last               877
_journal_paper_doi               10.1039/b107116p
_journal_year                    2002
_chemical_formula_moiety         'C34 H34 N4 Ni O4 S2, C2 H3 N'
_chemical_formula_sum            'C36 H37 N5 Ni O4 S2'
_chemical_formula_weight         726.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.726(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.673(3)
_cell_length_b                   28.740(7)
_cell_length_c                   10.0593(16)
_cell_measurement_temperature    298(2)
_cell_volume                     3543.5(14)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14866
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        -5.03
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.321385
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                3767
_reflns_number_total             6282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107116p.txt
_cod_data_source_block           nicyts
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3543.5(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011066