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_7013475
_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            'C20 H33 Cl2 N5 Ni O10'
_chemical_formula_weight         633.12
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.434(9)
_cell_length_b                   10.2465(9)
_cell_length_c                   16.4336(13)
_cell_measurement_reflns_used    2686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.34
_cell_volume                     2767.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'phi and omega 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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19631
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0573P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2608
_reflns_number_total             5640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308557k.txt
_cod_data_source_block           NiL8
_cod_original_cell_volume        2767.2(3)
_cod_original_sg_symbol_H-M      'P na21'
_cod_database_code               7013475