Oxalato-Bridged Neutral Octanuclear Heterometallic Complexes [Ln4K4(L)4(μ-H2O)4(NO3)2(μ-Ox)] (Ln = Dy(III), Gd(III), Tb(III), Ho(III); LH3= N[CH2CH2N═CH-C6H3-2-OH-3-OMe]3; Ox = (C2O4)2–): Synthesis, Structure, Magnetic and Luminescent Properties
Bag, Prasenjit; Chakraborty, Amit; Rouzières, Mathieu; Clérac, Rodolphe; Butcher, Raymond J.; Chandrasekhar, Vadapalli; Crystal Growth & Design 14 (2014) 4583–; doi:10.1021/cg500677t

data_4511797
_publ_section_title
;
 Oxalato-Bridged Neutral Octanuclear Heterometallic Complexes
 [Ln4K4(L)4(\m-H2O)4(NO3)2(\m-Ox)] (Ln = Dy(III), Gd(III), Tb(III),
 Ho(III); LH3= N[CH2CH2N&#x2550;CH-C6H3-2-OH-3-OMe]3; Ox = (C2O4)2--):
 Synthesis, Structure, Magnetic and Luminescent Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4583
_journal_paper_doi               10.1021/cg500677t
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C122 H140 K4 N18 O38 Tb4, 4(C H4 O), 10(H2 O)'
_chemical_formula_sum            'C126 H176 K4 N18 O52 Tb4'
_chemical_formula_weight         3566.92
_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                 108.484(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.797(3)
_cell_length_b                   29.291(6)
_cell_length_c                   16.648(4)
_cell_measurement_reflns_used    5947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.51
_cell_volume                     7306(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38775
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3620
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.846
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     924
_refine_ls_number_reflns         13501
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0915P)^2^+20.9338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                9882
_reflns_number_total             13501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500677t_si_001.cif
_cod_data_source_block           Tb4K4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511795--4511798.cif.
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4511797