Luminescent Zn(II) Coordination Polymers for Highly Selective Sensing of Cr(III) and Cr(VI) in Water.
Gu, Tian-Yi; Dai, Ming; Young, David James; Ren, Zhi-Gang; Lang, Jian-Ping; Inorganic chemistry 56 (2017) 4669–4679; doi:10.1021/acs.inorgchem.7b00311

data_4345804
_publ_section_title
;
 Luminescent Zn(II) Coordination Polymers for Highly Selective Sensing of
 Cr(III) and Cr(VI) in Water.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4669
_journal_page_last               4679
_journal_paper_doi               10.1021/acs.inorgchem.7b00311
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C78 H54 N6 O8 Zn2, H2 O'
_chemical_formula_sum            'C78 H56 N6 O9 Zn2'
_chemical_formula_weight         1352.02
_chemical_name_systematic
;
 ?
;
_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_method           SHELXL-2013
_cell_angle_alpha                102.896(11)
_cell_angle_beta                 99.104(12)
_cell_angle_gamma                102.543(12)
_cell_formula_units_Z            2
_cell_length_a                   11.780(6)
_cell_length_b                   11.799(5)
_cell_length_c                   24.110(11)
_cell_measurement_reflns_used    9503
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.37
_cell_volume                     3112(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1669
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            96501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.3261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7579
_reflns_number_total             11392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00311_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        3112(2)
_cod_database_code               4345804
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2013-2
_shelx_res_checksum              61092
_shelx_hkl_checksum              46791