Luminescence of five-coordinated nickel(ii) complexes with substituted-8-hydroxyquinolines and macrocyclic ligands.
Santana, M. Dolores; García-Bueno, Rocío; García, Gabriel; Pérez, José; García, Luis; Monge, Miguel; Laguna, Antonio; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1797–1806; doi:10.1039/b917994a

data_7024508
_publ_section_title
;
 Luminescence of five-coordinated nickel(ii) complexes with
 substituted-8-hydroxyquinolines and macrocyclic ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1797
_journal_page_last               1806
_journal_paper_doi               10.1039/b917994a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C22 H33 N4 Ni O, F6 P'
_chemical_formula_sum            'C22 H33 F6 N4 Ni O P'
_chemical_formula_weight         573.20
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ab'
_symmetry_space_group_name_H-M   'P b n 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                   8.4631(16)
_cell_length_b                   15.9967(11)
_cell_length_c                   18.1177(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2452.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.964
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26638
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0517P)^2^+2.6866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                5090
_reflns_number_total             5671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917994a.txt
_cod_data_source_block           complex2b
_cod_original_sg_symbol_H-M      PBN21
_cod_database_code               7024508