Disassembly and Reassembly of Polyoxometalates: The Formation of Chains from an Adaptable Precursor
Ritchie, Chris; Boskovic, Colette; Crystal Growth & Design 10 (2010) 488–; doi:10.1021/cg901400k

data_4502574
_publ_section_title
;
 Disassembly and Reassembly of Polyoxometalates: The Formation of Chains
 from an Adaptable Precursor
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              488
_journal_paper_doi               10.1021/cg901400k
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety
'H3, K7, Na6, (As4 W41 O141 Nd3 OH H2O10),60(H2O)'
_chemical_formula_sum            'As4 H144 K7 Na6 Nd3 O212 W41'
_chemical_formula_weight         12218.49
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.502(3)
_cell_angle_beta                 81.844(3)
_cell_angle_gamma                70.296(3)
_cell_formula_units_Z            2
_cell_length_a                   20.454(3)
_cell_length_b                   21.893(4)
_cell_length_c                   23.565(4)
_cell_measurement_reflns_used    6579
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.15
_cell_volume                     9834(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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  ' CCD area detector'
_diffrn_measurement_method       ' phi and omega 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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.1304
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62137
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    25.490
_exptl_absorpt_correction_T_max  0.147
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    3.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             9960
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         7.204
_refine_diff_density_min         -3.935
_refine_diff_density_rms         0.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1808
_refine_ls_number_reflns         43067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0974
_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^)+(0.0645P)^2^+940.5678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                32146
_reflns_number_total             43067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901400k_si_001.cif
_cod_data_source_block           Structure
_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_sg_symbol_H-M      P-1
_cod_database_code               4502574