Carbonic anhydrase-mimicking metal-organic frameworks built from amino acid and cadmium ions.
Ogungbade, Taofeek; Uland, Charles; Li, Longji; Wang, Luhan; Pansuria, Kareena; Relva, Carolina; Barn, Gregory; Kaur, Simrat Jeet; Norris, Paulin; Yan, Bangbo; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11228–11231; doi:10.1039/d4dt01456a

data_7716386
_publ_section_title
;
 Carbonic anhydrase-mimicking metal-organic frameworks built from amino
 acid and cadmium ions.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11228
_journal_page_last               11231
_journal_paper_doi               10.1039/d4dt01456a
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C12 H14 Cd2 N6 O4'
_chemical_formula_weight         531.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-15 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.13520(10)
_cell_length_b                   10.7178(2)
_cell_length_c                   8.41520(10)
_cell_measurement_reflns_used    8148
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.34
_cell_measurement_theta_min      3.08
_cell_volume                     733.706(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32922
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.449
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    2.932
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_description       sheet
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
; 
 Flack x determined using 2129 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.023(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5292
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0159P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0443
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4822
_reflns_number_total             5292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01456a2.cif
_cod_data_source_block           Cr23051202Rep2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716385--7716386.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7716386
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              5855
_shelx_hkl_checksum              35201