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_7708933
_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         'C24 H14 Ca3 O22'
_chemical_formula_sum            'C24 H22 Ca3 O22'
_chemical_formula_weight         782.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 92.9800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9374(2)
_cell_length_b                   22.5281(5)
_cell_length_c                   19.6837(5)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.75
_cell_volume                     3514.97(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48264
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.072
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0696 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.3877.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.912
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0548
_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^)+(0.1057P)^2^+3.4557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5692
_reflns_number_total             7169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03760a2.cif
_cod_data_source_block           mo_1023_18_0m
_cod_depositor_comments
'Adding full bibliography for 7708932--7708934.cif.'
_cod_database_code               7708933
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.994
_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. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O6(0.5) O7(0.5)
4.a Rotating group:
 O00E(H00A,H00B), O00M(H00C,H00D), O00O(H00E,H00F)
4.b Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C015(H015),
 C018(H018), C01B(H01B)
;
_smtbx_masks_void_probe_radius   0.01
_smtbx_masks_void_truncation_radius 0.01
_shelx_res_checksum              21362
_shelx_hkl_checksum              46485
_shelx_fab_checksum              11320
_olex2_submission_special_instructions 'No special instructions were received'