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_4313226
_publ_contact_author_email       ' orvig@chem.ubc.ca '
_publ_contact_author_fax         ' 604 822-2847 '
_publ_contact_author_phone       ' 604 822-4449 '
_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 N8 Ni2 O7 Sm, 4(C H4 O), N O3, 2(H2 O)'
_chemical_formula_sum            'C59 H90 N9 Ni2 O16 Sm'
_chemical_formula_weight         1449.17
_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                74.581(2)
_cell_angle_beta                 83.723(2)
_cell_angle_gamma                66.377(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0480(17)
_cell_length_b                   14.1458(18)
_cell_length_c                   19.710(3)
_cell_measurement_reflns_used    8912
_cell_measurement_temperature    193(2)
_cell_volume                     3213.1(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Siemens'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SMART CCD Platform, Siemens'
_diffrn_measurement_method       'area detector, omega-scans'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_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            24971
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         11324
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0416P)^2^+3.4060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                10141
_reflns_number_total             11324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0205278_1.cif
_cod_data_source_block           IC0205278
_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        3213.1(7)
_cod_database_code               4313226