pH-controlled and sulfite anion-directed assembly of a family of cerium(III)-containing polyoxotungstates clusters.
Chen, Wei-Chao; Wang, Xin-Long; Jiao, Yan-Qing; Huang, Peng; Zhou, En-Long; Su, Zhong-Min; Shao, Kui-Zhan; Inorganic chemistry 53 (2014) 9486–9497; doi:10.1021/ic500442k

data_4340934
_publ_section_title
;
 pH-controlled and sulfite anion-directed assembly of a family of
 cerium(III)-containing polyoxotungstates clusters.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9486
_journal_page_last               9497
_journal_paper_doi               10.1021/ic500442k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C4 H65 Ce2 N2 Na7 O122 S3 W28'
_chemical_formula_weight         7778.73
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.097(2)
_cell_angle_beta                 79.359(2)
_cell_angle_gamma                65.014(2)
_cell_formula_units_Z            2
_cell_length_a                   15.929(2)
_cell_length_b                   16.781(2)
_cell_length_c                   27.229(4)
_cell_measurement_reflns_used    7317
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.4876
_cell_measurement_theta_min      2.1899
_cell_volume                     6416.3(15)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33508
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.856
_exptl_absorpt_correction_T_max  0.0788
_exptl_absorpt_correction_T_min  0.0707
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6784
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         6.301
_refine_diff_density_min         -5.362
_refine_diff_density_rms         0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         22278
_refine_ls_number_restraints     967
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0708
_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^)+(0.1183P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                16112
_reflns_number_total             22278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500442k_si_005.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/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 4340931--4340935.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340934