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_1540673
_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         'C32 H26 Cu2 N4 O21 P2 W5,2H2O'
_chemical_formula_sum            'C32 H30 Cu2 N4 O23 P2 W5'
_chemical_formula_weight         1946.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   mixed
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0050(11)
_cell_length_b                   42.763(2)
_cell_length_c                   10.6834(6)
_cell_measurement_reflns_used    5641
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      1.90
_cell_volume                     8682.5(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10739
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.318
_exptl_absorpt_correction_T_max  0.4610
_exptl_absorpt_correction_T_min  0.3622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.979
_exptl_crystal_description       block
_exptl_crystal_F_000             7136
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.100
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.489(18)
_refine_ls_extinction_coef       0.000014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3340
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0340P)^2^+117.5924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.889
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                3305
_reflns_number_total             3340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04412j2.cif
_cod_data_source_block           1
_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_original_cell_volume        8682.6(9)
_cod_database_code               1540673
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.362
_shelx_estimated_absorpt_t_max   0.461
_shelx_res_checksum              30401
_shelx_hkl_checksum              40973