Reactions at the azomethine C?N bonds in the nickel(ii) and copper(ii) complexes of pyridine-containing Schiff-base macrocyclic ligandsElectronic supplementary information (ESI) available: Figs. S1?S5: MALDI mass spectra, UV-Vis traces and X-ray structures. See http://www.rsc.org/suppdata/dt/b3/b308557k/
Herrera, Aida M.; Kalayda, Ganna V.; Disch, Jeremy S.; Wikstrom, Jeffrey P.; Korendovych, Ivan V.; Staples, Richard J.; Campana, Charles F.; Nazarenko, Alexander Y.; Haas, Terry E.; Rybak-Akimova, Elena V.; Dalton Transactions  (2003) 4482–; doi:10.1039/b308557k

data_7013471
_publ_section_title
;
 Reactions at the azomethine C?N bonds in the nickel(ii) and copper(ii)
 complexes of pyridine-containing Schiff-base macrocyclic
 ligandsElectronic supplementary information (ESI) available: Figs.
 S1?S5: MALDI mass spectra, UV-Vis traces and X-ray structures. See
 http://www.rsc.org/suppdata/dt/b3/b308557k/
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4482
_journal_paper_doi               10.1039/b308557k
_journal_year                    2003
_chemical_formula_sum            'C16 H27 Cl2 N5 Ni O9'
_chemical_formula_weight         563.04
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.823(2)
_cell_angle_beta                 96.058(2)
_cell_angle_gamma                115.9010(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6605(12)
_cell_length_b                   9.0147(12)
_cell_length_c                   16.139(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1111.7(3)
_computing_cell_refinement       'SMART (BRUKER, V5.054, 1998)'
_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_data_reduction        'SAINT (BRUKER, V6.01, 1999)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 1998, V5.1)'
_computing_publication_material  'XCIF (Sheldrick and BRUKER, 1997, V5.1)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_method       '\w, 0.3 deg'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0376
_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       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6979
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.942200
_exptl_absorpt_correction_T_min  0.620323
_exptl_absorpt_correction_type   'Emprical, SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+0.8856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3941
_reflns_number_total             4491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308557k.txt
_cod_data_source_block           NiL5
_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_sg_symbol_H-M      P-1
_cod_database_code               7013471