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_4313230
_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_sum            'C61 H94 Er N9 Ni2 O16'
_chemical_formula_weight         1494.13
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.027(5)
_cell_angle_beta                 83.182(3)
_cell_angle_gamma                64.9240(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1044(12)
_cell_length_b                   14.3002(15)
_cell_length_c                   19.6105(10)
_cell_measurement_reflns_used    19141
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.1
_cell_volume                     3215.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12507
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1550
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         12507
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+16.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                11286
_reflns_number_total             12507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205278_5.cif
_cod_data_source_block           co260
_cod_database_code               4313230