One-pot synthesis of enzyme@metal‒organic material (MOM) biocomposites for enzyme biocatalysis
Pan, Yanxiong; Li, Hui; Lenertz, Mary; Han, Yulun; Ugrinov, Angel; Kilin, Dmitri; Chen, Bingcan; Yang, Zhongyu; Green Chemistry 23 (2021) 4466–4476; doi:10.1039/D1GC00775K

data_7242866
_publ_section_title
;
 One-pot synthesis of enzyme@metal--organic material (MOM) biocomposites
 for enzyme biocatalysis
;
_journal_issue                   12
_journal_name_full               'Green Chemistry'
_journal_page_first              4466
_journal_page_last               4476
_journal_paper_doi               10.1039/D1GC00775K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C32 H32 Ca3 O22, 2(H2 O)'
_chemical_formula_sum            'C32 H36 Ca3 O24'
_chemical_formula_weight         924.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-12-14 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.7750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4643(5)
_cell_length_b                   11.4906(2)
_cell_length_c                   16.2903(4)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    105.0
_cell_measurement_theta_max      66.645
_cell_measurement_theta_min      4.45
_cell_volume                     3692.95(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.703
_diffrn_reflns_theta_max         66.703
_diffrn_reflns_theta_min         4.453
_diffrn_source_current           0.64
_diffrn_source_power             0.0286848
_diffrn_source_voltage           44.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.776
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.7682.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0420P)^2^+8.8038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3033
_reflns_number_total             3272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc00775k2.cif
_cod_data_source_block           c2c
_cod_depositor_comments          'Adding full bibliography for 7242866.cif.'
_cod_database_code               7242866
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.725
_shelx_estimated_absorpt_t_min   0.359
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Ca2-H1SA \\sim Ca2-H1SB
 with sigma of 0.02
3. Others
 Sof(O4S)=Sof(H4SA)=Sof(H4SB)=1-FVAR(1)
 Sof(O5S)=Sof(H5SA)=Sof(H5SB)=FVAR(1)
4.a Free rotating group:
 O1S(H1SA,H1SB), O5S(H5SA,H5SB), O4S(H4SA,H4SB)
4.b Rotating group:
 O2S(H2SA,H2SB), O3S(H3SA,H3SB)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C7(H7), C11(H11)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              69822
_olex2_submission_special_instructions 'No special instructions were received'