Ag-NPs embedded in two novel Zn3/Zn5-cluster-based metal-organic frameworks for catalytic reduction of 2/3/4-nitrophenol.
Wu, Xue-Qian; Huang, Dan-Dan; Zhou, Zhi-Hang; Dong, Wen-Wen; Wu, Ya-Pan; Zhao, Jun; Li, Dong-Sheng; Zhang, Qichun; Bu, Xianhui; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2430–2438; doi:10.1039/c7dt00024c

data_7041890
_publ_section_title
;
 Ag-NPs embedded in two novel Zn3/Zn5-cluster-based metal-organic
 frameworks for catalytic reduction of 2/3/4-nitrophenol.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2430
_journal_page_last               2438
_journal_paper_doi               10.1039/c7dt00024c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C23 H11 O11 Zn2.5'
_chemical_formula_sum            'C23 H11 O11 Zn2.5'
_chemical_formula_weight         626.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-01-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-01-27 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                83.837(11)
_cell_angle_beta                 83.660(13)
_cell_angle_gamma                77.272(12)
_cell_formula_units_Z            2
_cell_length_a                   12.194(6)
_cell_length_b                   12.647(6)
_cell_length_c                   12.699(6)
_cell_measurement_reflns_used    4543
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     1891.6(16)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20264
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.619
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Higashi, T. (1995). Program for Absorption Correction.Rigaku Corporation, Tokyo, Japan.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.637
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         8650
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0654P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6492
_reflns_number_total             8650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00024c2.cif
_cod_data_source_block           w_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041890--7041891.cif.
;
_cod_original_cell_volume        1891.7(16)
_cod_original_formula_sum        'C23 H11 O11 Zn2.50'
_cod_database_code               7041890
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.794
_shelx_estimated_absorpt_t_min   0.738
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Rigid bond restraints
 O1AA, C0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Riding coordinates:
 O11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C3AA(H3AA), C6(H6), C9(H9), C11(H11), C13(H13), C17(H17),
 C20(H20), C21(H21)
;
_shelx_res_checksum              73964
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20