Mono- and bidentate imidates of five-coordinate nickel(II) with macrocyclic ligands: spectroscopic and photophysical properties.
García-Bueno, Rocío; Santana, M. Dolores; Sánchez, Gregorio; García, Joaquín; García, Gabriel; Pérez, José; García, Luis; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5728–5736; doi:10.1039/c0dt00036a

data_7025877
_publ_section_title
;
 Mono- and bidentate imidates of five-coordinate nickel(II) with
 macrocyclic ligands: spectroscopic and photophysical properties.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5728
_journal_page_last               5736
_journal_paper_doi               10.1039/c0dt00036a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C20 H33 N4 Ni O4 S, C7 H4 N O3 S, C3 H6 O'
_chemical_formula_sum            'C30 H43 N5 Ni O8 S2'
_chemical_formula_weight         724.52
_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                73.4690(10)
_cell_angle_beta                 77.9510(10)
_cell_angle_gamma                82.3750(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3096(5)
_cell_length_b                   13.9023(9)
_cell_length_c                   15.1795(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1639.03(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.920
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18799
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.7948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.597
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+3.4422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                6358
_reflns_number_total             7289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00036a.txt
_cod_data_source_block           complex3b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025877