Three novel metal-organic frameworks with different coordination modes for trace detection of anthrax biomarkers.
Cong, Zhenzhong; Zhu, Mingchang; Zhang, Ying; Yao, Wei; Kosinova, Marina; Fedin, Vladimir P.; Wu, Shuangyan; Gao, Enjun; Dalton transactions (Cambridge, England : 2003) 51 (2021) 250–256; doi:10.1039/d1dt03760a

data_7708932
_publ_section_title
;
 Three novel metal-organic frameworks with different coordination modes
 for trace detection of anthrax biomarkers.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              250
_journal_page_last               256
_journal_paper_doi               10.1039/d1dt03760a
_journal_volume                  51
_journal_year                    2021
_chemical_formula_moiety         '0.5(C96 H80 Cd12 O80), 4(H2 O), 1.33(O)'
_chemical_formula_sum            'C48 H56 Cd6 O50'
_chemical_formula_weight         2107.32
_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
_audit_creation_date             2021-08-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.959(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.184(2)
_cell_length_b                   13.6565(13)
_cell_length_c                   14.5002(15)
_cell_measurement_reflns_used    5508
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.45
_cell_volume                     3290.6(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18273
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         2.760
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_description       Block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0609
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_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^)+(0.0443P)^2^+10.5455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2228
_reflns_number_total             2888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03760a2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7708932--7708934.cif.'
_cod_database_code               7708932
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.688
_shelx_estimated_absorpt_t_min   0.688
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O1(0.33333)
3.a Free rotating group:
 O12(H12A,H12B)
3.b Rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10)
;
_shelx_res_checksum              16288
_shelx_hkl_checksum              67509
_shelx_fab_checksum              15590
_olex2_submission_special_instructions 'No special instructions were received'