Zinc-based CPs for effective detection of Fe3+ and Cr2O72− ions
Zhu, Rong-Rong; Wang, Tao; Wang, Da-Wei; Yan, Tong; Wang, Quan; Li, Hang-Xing; Xue, Zhe; Zhou, Jie; Du, Lin; Zhao, Qi-Hua; New Journal of Chemistry 43 (2019) 1494–; doi:10.1039/C8NJ05508D

data_7058025
_publ_section_title
;
 Zinc-based CPs for effective detection of Fe3+ and Cr2O72&#x2212; ions
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1494
_journal_paper_doi               10.1039/C8NJ05508D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         '	C25 H26 N2 O5 Zn, 2(H2 O)	'
_chemical_formula_sum            'C25 H30 N2 O7 Zn'
_chemical_formula_weight         535.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-10-09 deposited with the CCDC.
2018-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5609(8)
_cell_length_b                   19.205(2)
_cell_length_c                   17.8092(19)
_cell_measurement_reflns_used    2993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.88
_cell_measurement_theta_min      2.31
_cell_volume                     2558.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14242
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.121
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.006
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0561
_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^)+(0.1176P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3114
_reflns_number_total             4494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05508d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7058023--7058026.cif.'
_cod_database_code               7058025
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.817
_shelxl_version_number           2014-3
_shelx_res_checksum              52542