Two Heterometallic Aggregates Constructed from the {P2W12}-Based Trimeric Polyoxotungstates and 3d-4f Heterometals
Yao, Shuang; Zhang, Zhiming; Li, Yangguang; Lu, Ying; Wang, Enbo; Su, Zhongmin; Crystal Growth & Design 10 (2010) 135–; doi:10.1021/cg900745z

data_4502225
_publ_section_title
;
 Two Heterometallic Aggregates Constructed from the {P2W12}-Based Trimeric
 Polyoxotungstates and 3d-4f Heterometals
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              135
_journal_paper_doi               10.1021/cg900745z
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C4 H155 Gd3 K6 Mn2 Na8 O235 P6 W42'
_chemical_formula_weight         12871.95
_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                95.59(3)
_cell_angle_beta                 90.01(3)
_cell_angle_gamma                108.96(3)
_cell_formula_units_Z            2
_cell_length_a                   19.460(4)
_cell_length_b                   20.323(4)
_cell_length_c                   31.407(6)
_cell_measurement_reflns_used    38912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.00
_cell_volume                     11685(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.1208
_diffrn_reflns_av_sigmaI/netI    0.1998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            84540
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.800
_exptl_absorpt_correction_T_max  0.1795
_exptl_absorpt_correction_T_min  0.0776
_exptl_absorpt_process_details   'ABSCOR by T.Higashi  8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11402
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         9.655
_refine_diff_density_min         -4.090
_refine_diff_density_rms         0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1492
_refine_ls_number_reflns         38912
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1918
_reflns_number_gt                19722
_reflns_number_total             38912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900745z_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        11684(4)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4502225