Fast capture and separation of, and luminescent probe for, pollutant chromate using a multi-functional cationic heterometal-organic framework
Peng-Fei Shi; Bin Zhao; Gang Xiong; Yin-Ling Hou; Peng Cheng; Chem.Commun. 48 (2012) 8231–; doi:10.1039/c2cc33707j

data_7108154
_publ_section_title
;
 Fast capture and separation of, and luminescent probe for, pollutant
 chromate using a multi-functional cationic heterometal-organic framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              8231
_journal_paper_doi               10.1039/c2cc33707j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'0.25(C144 H104 Dy8 N24 O64 Zn4), 0.65(Cl O3), 1.35(Cl O4), 10.65(O)'
_chemical_formula_sum            'C36 H26 Cl2 Dy2 N6 O34 Zn'
_chemical_formula_weight         1547.90
_chemical_name_systematic
;
?
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-12-26
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.578(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3797(4)
_cell_length_b                   16.6989(3)
_cell_length_c                   21.4272(5)
_cell_measurement_reflns_used    7126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1877
_cell_measurement_theta_min      2.4536
_cell_volume                     5928.3(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -75.00 -39.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.1472 123.0000 -93.0000 36

2 omega -84.00 -1.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.1472 -38.0000 68.0000 83

3 omega 35.00 91.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 18.6785 37.0000 60.0000 56

4 omega 34.00 95.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 18.6785 179.0000 0.0000 61
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0194235000
_diffrn_orient_matrix_UB_12      0.0294306000
_diffrn_orient_matrix_UB_13      -0.0137940000
_diffrn_orient_matrix_UB_21      0.0227025000
_diffrn_orient_matrix_UB_22      -0.0304078000
_diffrn_orient_matrix_UB_23      -0.0095648000
_diffrn_orient_matrix_UB_31      -0.0306458000
_diffrn_orient_matrix_UB_32      -0.0037375000
_diffrn_orient_matrix_UB_33      -0.0303736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.1505
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28603
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.4536
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    3.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.746
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5235
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.169
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+17.3107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                4185
_reflns_number_total             5235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33707j.txt
_cod_data_source_block           p100626a
_cod_database_code               7108154
_chemical_oxdiff_formula         C12DY1ZN1
_chemical_oxdiff_usercomment     SPF100612A8
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32