A POM-based copper-coordination polymer crystal material for phenolic compound degradation by immobilizing horseradish peroxidase
Lu, Ying; Zhang, Tong; Zhang, Yue-Xian; Sang, Xiao-Jing; Su, Fang; Zhu, Zaiming; Zhang, Lan-Cui; Dalton Transactions  (2021) –; doi:10.1039/D1DT02644E

data_7708399
_publ_section_title
;
 A POM-based copper-coordination polymer crystal material for phenolic
 compound degradation by immobilizing horseradish peroxidase
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02644E
_journal_year                    2021
_chemical_formula_moiety         'C84 H69 Cu7 N12 O51 P5 W11,3H2O'
_chemical_formula_sum            'C84 H75 Cu7 N12 O54 P5 W11'
_chemical_formula_weight         4738.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-27 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                83.794(2)
_cell_angle_beta                 74.377(2)
_cell_angle_gamma                78.081(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8464(15)
_cell_length_b                   14.884(2)
_cell_length_c                   17.856(2)
_cell_measurement_reflns_used    5119
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.21
_cell_volume                     2712.1(6)
_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, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0246
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14073
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.784
_exptl_absorpt_coefficient_mu    13.123
_exptl_absorpt_correction_T_max  0.5959
_exptl_absorpt_correction_T_min  0.3947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.901
_exptl_crystal_description       block
_exptl_crystal_F_000             2187
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       0.00048(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   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         9492
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+168.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8216
_reflns_number_total             9492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02644e2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2712.2(6)
_cod_database_code               7708399
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.395
_shelx_estimated_absorpt_t_max   0.596
_shelx_res_checksum              40082
_shelx_hkl_checksum              6212