An amino-decorated dual-functional metal‒organic framework for highly selective sensing of Cr(iii) and Cr(vi) ions and detection of nitroaromatic explosives
Lv, Rui; Wang, Jingyao; Zhang, Yanping; Li, Hui; Yang, Linyan; Liao, Shengyun; Gu, Wen; Liu, Xin; Journal of Materials Chemistry A 4 (2016) 15494–; doi:10.1039/C6TA05965A

data_7236345
_publ_section_title
;
 An amino-decorated dual-functional metal--organic framework for highly
 selective sensing of Cr(iii) and Cr(vi) ions and detection of
 nitroaromatic explosives
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15494
_journal_paper_doi               10.1039/C6TA05965A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         '0.25(C164 H136 N24 O48 Zn8), 4(H2 O)'
_chemical_formula_sum            'C41 H42 N6 O16 Zn2'
_chemical_formula_weight         1005.55
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-08-31 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1422(18)
_cell_length_b                   25.938(5)
_cell_length_c                   20.301(4)
_cell_measurement_reflns_used    5525
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8904
_cell_measurement_theta_min      1.8753
_cell_volume                     4710.7(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
	Number of images: 90
	           Slice: -120.0000 - 60.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 50.0429
	          2theta: -29.8764
scan:
	Number of images: 80
	           Slice: -120.0000 - 40.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.0429
	          2theta: -29.8764
scan:
	Number of images: 70
	           Slice: -120.0000 - 20.0000
	     Image width: 2.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 50.0429
	          2theta: -29.8764
;
_diffrn_measurement_device
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0111
_diffrn_orient_matrix_UB_12      -0.0633
_diffrn_orient_matrix_UB_13      0.0915
_diffrn_orient_matrix_UB_21      -0.0355
_diffrn_orient_matrix_UB_22      0.0100
_diffrn_orient_matrix_UB_23      0.0112
_diffrn_orient_matrix_UB_31      -0.0175
_diffrn_orient_matrix_UB_32      -0.0444
_diffrn_orient_matrix_UB_33      -0.0159
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18152
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8509
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.082
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+16.1292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3588
_reflns_number_total             4141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta05965a2.cif
_cod_data_source_block           tpom+znnh2
_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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4710.6(16)
_cod_database_code               7236345
_diffrn_number_total             5761
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H3A-H7A
 2.2 with sigma of 0.02
 O2AA-H2AB
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2AA) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0005
4. Others
 Fixed Sof: N4(0.5) H4A(0.5) H4B(0.5) N3(0.5) H3A(0.5) H3B(0.5) O2AA(0.5)
 H2AA(0.5) O0AA(0.5) H0AA(0.5) H0AB(0.5)
5.a Riding coordinates:
 O2AA(H2AA,H2AB), O0AA(H0AA,H0AB)
5.b Free rotating group:
 O7(H7A,H7B)
5.c Rotating group:
 N4(H4A,H4B), N3(H3A,H3B)
5.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C6(H6A,H6B)
5.e Aromatic/amide H refined with riding coordinates:
 C21(H21), C17(H17), C10(H10), C12(H12), C13(H13), C4(H4), C5(H5), C2(H2),
 C1(H1), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'