Assembly of trimeric polyoxovanadate aggregates based on [MnV13O38](7-) building blocks and lanthanide cations.
Liu, Ding; Lu, Ying; Li, Yang-Guang; Tan, Hua-Qiao; Chen, Wei-Lin; Zhang, Zhi-Ming; Wang, En-Bo; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14445–14453; doi:10.1039/c3dt51250a

data_7021886
_publ_section_title
;
 Assembly of trimeric polyoxovanadate aggregates based on [MnV13O38](7-)
 building blocks and lanthanide cations.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14445
_journal_page_last               14453
_journal_paper_doi               10.1039/c3dt51250a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C18 H133 K3 La6 Mn3 N3 O185 S2 V39'
_chemical_formula_weight         6518.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   24.559(3)
_cell_length_b                   24.559(3)
_cell_length_c                   17.082(2)
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.96
_cell_volume                     8922.6(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.0934
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45461
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  0.4654
_exptl_absorpt_correction_T_min  0.4299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6290
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         4.175
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0725P)^2^+17.8348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                4037
_reflns_number_total             5438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51250a.txt
_cod_data_source_block           ld
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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        8922.7(18)
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7021886