Two luminescent coordination polymers as highly selective and sensitive chemosensors for Cr<sup>VI</sup>-anions in aqueous medium.
Wang, Chen-Xue; Xia, Yu-Pei; Yao, Zhao-Quan; Xu, Jialiang; Chang, Ze; Bu, Xian-He; Dalton transactions (Cambridge, England : 2003) 48 (2019) 387–394; doi:10.1039/c8dt04230f

data_7048180
_publ_section_title
;
 Two luminescent coordination polymers as highly selective and sensitive
 chemosensors for Cr<sup>VI</sup>-anions in aqueous medium.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              387
_journal_page_last               394
_journal_paper_doi               10.1039/c8dt04230f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C20 H18 Cd2 N6 O12, H2 O'
_chemical_formula_sum            'C20 H20 Cd2 N6 O13'
_chemical_formula_weight         777.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5479)
;
_audit_update_record
;
2018-05-13 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.160(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0062(5)
_cell_length_b                   10.9658(3)
_cell_length_c                   13.4337(4)
_cell_measurement_reflns_used    4997
_cell_measurement_temperature    302.2(4)
_cell_measurement_theta_max      74.1940
_cell_measurement_theta_min      4.8410
_cell_volume                     2473.26(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.2(4)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      9.00  48.00   0.50    0.50    --    0.00  38.00  30.00   78
  2  \w     -2.00  47.00   0.50    0.50    --    0.00  77.00 120.00   98
  3  \w    -27.00  36.00   0.50    0.50    --    0.00  82.00  30.00  126
  4  \w     70.00 179.00   0.50    0.95    --   94.90  15.00-150.00  218
  5  \w    107.00 157.00   0.50    0.95    --   94.90  77.00   0.00  100
  6  \w    114.00 152.00   0.50    0.95    --   94.90  82.00-120.00   76
  7  \w     69.00 126.00   0.50    0.95    --   94.90  61.00-180.00  114
  8  \w      6.00  84.00   0.50    0.95    --   94.90 -77.00   0.00  156
  9  \w     79.00 104.00   0.50    0.95    --   94.90 -82.00   0.00   50
 10  \w     45.00 119.00   0.50    0.95    --   94.90 -82.00 -60.00  148
 11  \w     15.00 114.00   0.50    0.95    --   94.90 -82.00  60.00  198
 12  \w     19.00 110.00   0.50    0.95    --   94.90 -61.00  60.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0835724000
_diffrn_orient_matrix_UB_12      -0.0468793000
_diffrn_orient_matrix_UB_13      -0.0447110000
_diffrn_orient_matrix_UB_21      0.0281956000
_diffrn_orient_matrix_UB_22      -0.1320856000
_diffrn_orient_matrix_UB_23      0.0220738000
_diffrn_orient_matrix_UB_31      -0.0252330000
_diffrn_orient_matrix_UB_32      0.0079161000
_diffrn_orient_matrix_UB_33      0.1050599000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7271
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_min         4.817
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0345P)^2^+4.0171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2084
_reflns_number_total             2260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04230f2.cif
_cod_data_source_block           WCX-1
_cod_depositor_comments
'Adding full bibliography for 7048180--7048181.cif.'
_cod_database_code               7048180
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.142
_shelx_estimated_absorpt_t_min   0.111
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
3.a Free rotating group:
 O7(H7A,H7B)
3.b Rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C6(H6), C8(H8)
;
_shelx_res_checksum              39510
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.821