New discrete and polymeric supramolecular architectures derived from dinuclear Co(II), Ni(II) and Cu(II) complexes of aryl-linked bis-beta-diketonato ligands and nitrogen bases: synthetic, structural and high pressure studies.
Clegg, Jack K.; Hayter, Michael J.; Jolliffe, Katrina A.; Lindoy, Leonard F.; McMurtrie, John C.; Meehan, George V.; Neville, Suzanne M.; Parsons, Simon; Tasker, Peter A.; Turner, Peter; White, Fraser J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2804–2815; doi:10.1039/b920199h

data_7024692
_publ_section_title
;
 New discrete and polymeric supramolecular architectures derived from
 dinuclear Co(II), Ni(II) and Cu(II) complexes of aryl-linked
 bis-beta-diketonato ligands and nitrogen bases: synthetic, structural and
 high pressure studies.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2804
_journal_page_last               2815
_journal_paper_doi               10.1039/b920199h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C60 H68 N4 Ni2 O8, C6 H14 N2'
_chemical_formula_sum            'C66 H82 N6 Ni2 O8'
_chemical_formula_weight         1204.76
_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                74.619(8)
_cell_angle_beta                 79.261(9)
_cell_angle_gamma                83.014(9)
_cell_formula_units_Z            1
_cell_length_a                   9.206(5)
_cell_length_b                   11.144(6)
_cell_length_c                   16.107(8)
_cell_measurement_reflns_used    3424
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      2.43
_cell_volume                     1560.8(14)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0.04
_diffrn_standards_number         67
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0494P)^2^+0.2397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                5031
_reflns_number_total             7242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920199h.txt
_cod_data_source_block           lj163sad
_cod_original_cell_volume        1560.8(13)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C66 H82 N6 Ni2 O8 '
_cod_database_code               7024692