Controllable assembly, characterization and catalytic properties of a new Strandberg-type organophosphotungstate.
Ma, Hong-Xin; Du, Jing; Zhu, Zai-Ming; Lu, Ting; Su, Fang; Zhang, Lan-Cui; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1631–1637; doi:10.1039/c5dt04412j

data_1540674
_publ_section_title
;
 Controllable assembly, characterization and catalytic properties of a new
 Strandberg-type organophosphotungstate.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1631
_journal_page_last               1637
_journal_paper_doi               10.1039/c5dt04412j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C60 H50 Cu3 N12 O40 W12,12H2O'
_chemical_formula_sum            'C60 H74 Cu3 N12 O52 W12'
_chemical_formula_weight         4192.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-27 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.955(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   25.625(7)
_cell_length_c                   16.112(3)
_cell_measurement_reflns_used    8492
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      1.66
_cell_volume                     4577(2)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.661
_exptl_absorpt_coefficient_mu    15.791
_exptl_absorpt_correction_T_max  0.4998
_exptl_absorpt_correction_T_min  0.3611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.042
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.051
_refine_diff_density_max         2.421
_refine_diff_density_min         -3.328
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     211
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+945.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7288
_reflns_number_total             8059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04412j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1540673--1540674.cif.
;
_cod_database_code               1540674
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.361
_shelx_estimated_absorpt_t_max   0.500
_shelx_res_checksum              95223
_shelx_hkl_checksum              6941