Syntheses, Structures, and Magnetic Properties of Diphenoxo-Bridged CuIILnIII and NiII(Low-Spin)LnIII Compounds Derived from a Compartmental Ligand (Ln = Ce-Yb)
Arpita Jana; Samit Majumder; Luca Carrella; Malabika Nayak; Thomas Weyhermueller; Supriya Dutta; Dieter Schollmeyer; Eva Rentschler; Rajesh Koner; Sasankasekhar Mohanta; Inorganic Chemistry 49 (2010) 9012–9025; doi:10.1021/ic101445n

data_4316663
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Diphenoxo-Bridged
 CuIILnIII and NiII(Low-Spin)LnIII Compounds Derived from a Compartmental
 Ligand (Ln = Ce-Yb)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9012
_journal_page_last               9025
_journal_paper_doi               10.1021/ic101445n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C24 H26 Cu N5 Nd O14'
_chemical_formula_weight         816.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 116.969(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5049(12)
_cell_length_b                   14.1215(12)
_cell_length_c                   15.6703(13)
_cell_measurement_temperature    120(2)
_cell_volume                     2860.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\p and \w 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  0.1018
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34391
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.6501
_exptl_absorpt_correction_T_min  0.4974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.100
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0520
_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^)+(0.1000P)^2^+0.0514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                3995
_reflns_number_total             5418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101445n_si_001_03.cif
_cod_data_source_block           3
_cod_database_code               4316663