Anion directing self-assembly of 2D and 3D water-stable silver(i) cation metal organic frameworks and their applications in real-time discriminating cysteine and DNA detection
Wang, Xin Rui; Du, Jing; Huang, Zhuo; Liu, Kun; Liu, Yuan Yuan; Huo, Jian Zhong; Liu, Zhong Yi; Dong, Xiao Yu; Chen, Li Li; Ding, Bin; Journal of Materials Chemistry B 6 (2018) 4569–; doi:10.1039/C8TB01032C

data_7237266
_publ_section_title
;
 Anion directing self-assembly of 2D and 3D water-stable silver(i) cation
 metal organic frameworks and their applications in real-time
 discriminating cysteine and DNA detection
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              4569
_journal_paper_doi               10.1039/C8TB01032C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C30 H30 Ag3 F9 N12 O10 S3'
_chemical_formula_weight         1309.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-04-18 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.4640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2784(12)
_cell_length_b                   11.6978(7)
_cell_length_c                   20.6670(12)
_cell_measurement_reflns_used    7670
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.35
_cell_volume                     4426.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15893
_diffrn_reflns_point_group_measured_fraction_full 0.694
_diffrn_reflns_point_group_measured_fraction_max 0.660
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.218
_diffrn_reflns_theta_min         2.066
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   0.756
_exptl_transmission_factor_min   0.725
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
; 
 Flack x determined using 1540 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.009(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7207
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0290P)^2^+3.1235P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.324
_reflns_Friedel_fraction_full    0.388
_reflns_Friedel_fraction_max     0.323
_reflns_number_gt                6735
_reflns_number_total             7207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tb01032c2.cif
_cod_data_source_block           n150709a
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7237266
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.756
_shelxl_version_number           2013-2
_shelx_res_checksum              64094
_shelx_hkl_checksum              93559