Polyoxometalate-based metal‒organic coordination networks for heterogeneous catalytic desulfurization
Ma, Yuan-Yuan; Tan, Hua-Qiao; Wang, Yong-Hui; Hao, Xiu-Li; Feng, Xiao-Jia; Zang, Hong-Ying; Li, Yang-Guang; CrystEngComm 17 (2015) 7938–; doi:10.1039/C5CE01533B

data_7222140
_publ_section_title
;
 Polyoxometalate-based metal--organic coordination networks for
 heterogeneous catalytic desulfurization
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7938
_journal_paper_doi               10.1039/C5CE01533B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C48 H60 B Co2.5 N24 O46 W12'
_chemical_formula_weight         4073.53
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-02 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                85.5140(10)
_cell_angle_beta                 78.9940(10)
_cell_angle_gamma                66.8170(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7046(9)
_cell_length_b                   14.5353(11)
_cell_length_c                   28.585(2)
_cell_measurement_temperature    298(2)
_cell_volume                     4388.2(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22991
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    16.215
_exptl_absorpt_correction_T_max  0.1399
_exptl_absorpt_correction_T_min  0.1247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3689
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.155
_refine_diff_density_min         -2.624
_refine_diff_density_rms         0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         15268
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+8.0272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                12484
_reflns_number_total             15268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01533b2.cif
_cod_data_source_block           c2t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7222140--7222142.cif.
;
_cod_original_cell_volume        4388.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48 H60 B Co2.50 N24 O46 W12'
_cod_database_code               7222140