Immobilization of enzymes on an organic‒inorganic hybrid network consisting of Dawson-type polyoxotungstate and a zinc(ii)-biimidazole complex moiety
Zhu, Haotian; Du, Jing; Lu, Ying; Su, Fang; Li, Yangguang; New Journal of Chemistry 43 (2019) 146–; doi:10.1039/C8NJ03776K

data_7057962
_publ_section_title
;
 Immobilization of enzymes on an organic--inorganic hybrid network
 consisting of Dawson-type polyoxotungstate and a zinc(ii)-biimidazole
 complex moiety
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              146
_journal_paper_doi               10.1039/C8NJ03776K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C36 H42 N24 O62 P2 W18,8H2O '
_chemical_formula_sum            'C36 H58 N24 O70 P2 W18 Zn0'
_chemical_formula_weight         5318.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-09-17 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                76.838(2)
_cell_angle_beta                 87.770(2)
_cell_angle_gamma                68.781(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8898(15)
_cell_length_b                   16.0392(17)
_cell_length_c                   23.038(2)
_cell_measurement_reflns_used    6841
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      1.68
_cell_volume                     4653.4(8)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0481
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23476
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.685
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    22.298
_exptl_absorpt_correction_T_max  0.3959
_exptl_absorpt_correction_T_min  0.2416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.796
_exptl_crystal_description       block
_exptl_crystal_F_000             4728
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.051
_refine_diff_density_max         4.862
_refine_diff_density_min         -5.165
_refine_diff_density_rms         0.659
_refine_ls_extinction_coef       0.00033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         16270
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1179P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13148
_reflns_number_total             16270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03776k2.cif
_cod_data_source_block           1_sq_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057961--7057962.cif.
;
_cod_original_cell_volume        4653.4(9)
_cod_database_code               7057962
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.242
_shelx_estimated_absorpt_t_max   0.396
_shelx_res_checksum              36572
_shelx_hkl_checksum              29957
_shelx_fab_checksum              558