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_7058023
_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
'	C184 H176 N16 O40 Zn8, 4(C13 H14 N2), 32(H2 O)'
_chemical_formula_sum            'C236 H296 N24 O72 Zn8'
_chemical_formula_weight         5143.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   34.864(3)
_cell_length_b                   45.768(4)
_cell_length_c                   8.0403(7)
_cell_measurement_reflns_used    4165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.97
_cell_measurement_theta_min      2.34
_cell_volume                     12829.5(19)
_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 0.975
_diffrn_measured_fraction_theta_max 0.999
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17914
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.468
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.820
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1702 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                4530
_reflns_number_total             5666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05508d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058023--7058026.cif.'
_cod_original_cell_volume        12830(2)
_cod_database_code               7058023
_shelx_estimated_absorpt_t_min   0.735
_shelx_estimated_absorpt_t_max   0.828
_shelxl_version_number           2014-3
_shelx_res_checksum              59800