dlf Complexes with Uniform Coordination Geometry: Structural and Magnetic Properties of an LnNi2 Core Supported by a Heptadentate Amine Phenol Ligand
Simon R. Bayly; Zhiquiang Xu; Brian O. Patrick; Steven J. Rettig; Maren Pink; Robert C. Thompson; Chris Orvig; Inorganic Chemistry 42 (2003) 1576–1583; doi:10.1021/ic0205278

data_4313227
_publ_section_title
;
 dlf Complexes with Uniform Coordination Geometry: Structural and Magnetic
 Properties of an LnNi2 Core Supported by a Heptadentate Amine Phenol
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1576
_journal_page_last               1583
_journal_paper_doi               10.1021/ic0205278
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'(C55 H70 Lu N8 Ni2 O7), (N O3), 4.5(C H4 O), 1.5(H2 O)'
_chemical_formula_sum            'C59.5 H91 Lu N9 Ni2 O16'
_chemical_formula_weight         1480.80
_chemical_name_common            99061
_chemical_name_systematic
;
?
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.813(1)
_cell_angle_beta                 83.118(1)
_cell_angle_gamma                65.074(1)
_cell_formula_units_Z            2
_cell_length_a                   13.1652(1)
_cell_length_b                   14.3387(1)
_cell_length_c                   19.7309(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    193(2)
_cell_volume                     3259.55(6)
_computing_cell_refinement       'SAINT, Siemens'
_computing_data_collection       'SMART, Siemens'
_computing_data_reduction        'SAINT, Siemens'
_computing_molecular_graphics    'SHELXTL, Siemens'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Platform CCD, Siemens'
_diffrn_measurement_method       'omega-scans, area detector'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29457
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0297P)^2^+2.9735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                10496
_reflns_number_total             11290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205278_2.cif
_cod_data_source_block           061a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3259.55(5)
_cod_original_formula_sum        'C59.50 H91 Lu N9 Ni2 O16'
_cod_database_code               4313227