Crystal Structures and Magnetic and Luminescent Properties of a Series of Homodinuclear Lanthanide Complexes with 4-Cyanobenzoic Ligand
Li, Yan; Zheng, Fa-Kun; Liu, Xi; Zou, Wen-Qiang; Guo,; Lu, Can-Zhong; Huang, Jin-Shun; Inorganic Chemistry 45 (2006) 6308–6316; doi:10.1021/ic0602603

data_4332338
_publ_section_title
;
 Crystal Structures and Magnetic and Luminescent Properties of a Series of
 Homodinuclear Lanthanide Complexes with 4-Cyanobenzoic Ligand
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6308
_journal_page_last               6316
_journal_paper_doi               10.1021/ic0602603
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Nd2(4-cba)6(phen)2(H2O)2]'
_chemical_formula_sum            'C72 H44 N10 Nd2 O14'
_chemical_formula_weight         1561.65
_chemical_name_common            '[Nd2(4-cba)6(phen)2(H2O)2]'
_chemical_name_systematic        '[Nd2(4-cba)6(phen)2(H2O)2]'
_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                97.527(4)
_cell_angle_beta                 102.014(7)
_cell_angle_gamma                99.572(6)
_cell_formula_units_Z            1
_cell_length_a                   8.297(5)
_cell_length_b                   12.813(7)
_cell_length_c                   16.426(9)
_cell_measurement_reflns_used    4449
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1243
_cell_volume                     1659.2(16)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10594
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.3168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                5305
_reflns_number_total             5809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602603sup3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1659.1(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332338