Two solvent-stable MOFs as a recyclable luminescent probe for detecting dichromate or chromate anions
Cao, Chun-Shuai; Hu, Huan-Cheng; Xu, Hang; Qiao, Wan-Zhen; Zhao, Bin; CrystEngComm 18 (2016) 4445–; doi:10.1039/C5CE02568K

data_7224986
_publ_section_title
;
 Two solvent-stable MOFs as a recyclable luminescent probe for detecting
 dichromate or chromate anions
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4445
_journal_paper_doi               10.1039/C5CE02568K
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H14 N12 O4 Zn2'
_chemical_formula_sum            'C12 H14 N12 O4 Zn2'
_chemical_formula_weight         521.09
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1kcl4n
_audit_creation_date             2015-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.0316(14)
_cell_length_b                   10.0316(14)
_cell_length_c                   17.575(4)
_cell_measurement_reflns_used    390
_cell_measurement_temperature    122.10(10)
_cell_measurement_theta_max      20.5450
_cell_measurement_theta_min      4.0520
_cell_volume                     1531.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      122.10(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   55.00   94.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5060  178.0000  120.0000 39

  2 omega   -2.00   72.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5060   57.0000  150.0000 74

  3 omega  -11.00   87.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5060   77.0000 -120.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0238338667
_diffrn_orient_matrix_UB_12      -0.0292550667
_diffrn_orient_matrix_UB_13      -0.0306738667
_diffrn_orient_matrix_UB_21      0.0350030667
_diffrn_orient_matrix_UB_22      0.0732261333
_diffrn_orient_matrix_UB_23      -0.0176592667
_diffrn_orient_matrix_UB_31      0.0698547333
_diffrn_orient_matrix_UB_32      0.0208350667
_diffrn_orient_matrix_UB_33      0.0193682667
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1814
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+8.1130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                656
_reflns_number_total             832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02568k2.cif
_cod_data_source_block           p150403i
_cod_depositor_comments          'Adding full bibliography for 7224986.cif.'
_cod_original_cell_volume        1531.7(4)
_cod_database_code               7224986
_chemical_oxdiff_formula         C1ZN1
_chemical_oxdiff_usercomment     CCS-TCEP
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1b(0.33333) H1a(0.33333)
3.a Riding coordinates:
 C2(H2b,H2a), C4(H4b,H4a), O1(H1b,H1a)
;
_olex2_submission_special_instructions 'No special instructions were received'