First Tungstoantimonate-Based Transition-Metal‒Lanthanide Heterometallic Hybrids Functionalized by Amino Acid Ligands
Zhao, Jun-Wei; Cao, Jing; Li, Yan-Zhou; Zhang, Jing; Chen, Li-Juan; Crystal Growth & Design 14 (2014) 6217–; doi:10.1021/cg5007988

data_4512293
_publ_section_title
;
 First Tungstoantimonate-Based Transition-Metal--Lanthanide Heterometallic
 Hybrids Functionalized by Amino Acid Ligands
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6217
_journal_paper_doi               10.1021/cg5007988
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C8 H110 Fe4 N2 Nd2 O118 Sb2 W18'
_chemical_formula_weight         6187.66
_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                107.0660(10)
_cell_angle_beta                 100.0030(10)
_cell_angle_gamma                96.7300(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6125(6)
_cell_length_b                   13.5912(7)
_cell_length_c                   16.2958(8)
_cell_measurement_reflns_used    8956
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.72
_cell_volume                     2587.5(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13006
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    22.084
_exptl_absorpt_correction_T_max  0.2412
_exptl_absorpt_correction_T_min  0.0320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'green yellow'
_exptl_crystal_density_diffrn    3.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cubic block'
_exptl_crystal_F_000             2774
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         5.648
_refine_diff_density_min         -6.355
_refine_diff_density_rms         0.809
_refine_ls_extinction_coef       0.00042(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1631P)^2^+135.1124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                8090
_reflns_number_total             8956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5007988_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512292--4512298.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512293