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_7025876
_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         'C19 H31 N4 Ni O4 S, F6 P, H2 O'
_chemical_formula_sum            'C19 H33 F6 N4 Ni O5 P S'
_chemical_formula_weight         633.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.7420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6685(8)
_cell_length_b                   9.5276(5)
_cell_length_c                   16.9200(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2573.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.941
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28762
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.9527
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0639P)^2^+9.6814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                5088
_reflns_number_total             5927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00036a.txt
_cod_data_source_block           complex3a
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7025876