A new 3D four-fold interpenetrated dia-like luminescent Zn(ii)-based metal‒organic framework: the sensitive detection of Fe3+, Cr2O72−, and CrO42− in water, and nitrobenzene in ethanol
Xu, Tian-Yang; Li, Jia-Ming; Han, Ya-Hui; Wang, Ai-Rong; He, Kun-Huan; Shi, Zhong-Feng; New Journal of Chemistry 44 (2020) 4011–4022; doi:10.1039/C9NJ06056A

data_7059307
_publ_section_title
;
 A new 3D four-fold interpenetrated dia-like luminescent Zn(ii)-based
 metal--organic framework: the sensitive detection of Fe3+,
 Cr2O72&#x2212;, and CrO42&#x2212; in water, and nitrobenzene in ethanol
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4011
_journal_page_last               4022
_journal_paper_doi               10.1039/C9NJ06056A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C56 H42 N10 O12 Zn2, H2 O'
_chemical_formula_sum            'C56 H44 N10 O13 Zn2'
_chemical_formula_weight         1195.75
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.877(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1992(19)
_cell_length_b                   9.2011(9)
_cell_length_c                   23.622(2)
_cell_measurement_reflns_used    2111
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.7180
_cell_measurement_theta_min      2.4940
_cell_volume                     2867.3(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    -63.00 119.00   1.00    3.00    --   30.00  54.00  30.00  182
  2  \w    -72.00 -22.00   1.00    3.00    --   30.00  54.00 150.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0366344000
_diffrn_orient_matrix_UB_12      0.0259390000
_diffrn_orient_matrix_UB_13      -0.0202144000
_diffrn_orient_matrix_UB_21      0.0322346000
_diffrn_orient_matrix_UB_22      -0.0195856000
_diffrn_orient_matrix_UB_23      -0.0222134000
_diffrn_orient_matrix_UB_31      -0.0225194000
_diffrn_orient_matrix_UB_32      -0.0698861000
_diffrn_orient_matrix_UB_33      -0.0013397000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10443
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.376
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1095P)^2^+4.7198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3516
_reflns_number_total             5079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06056a2.cif
_cod_data_source_block           190909b
_cod_depositor_comments
;Adding full bibliography for 7059307.cif.

 Adding full bibliography for 7059307.cif.
;
_cod_original_cell_volume        2867.2(6)
_cod_database_code               7059307
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.805
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,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 Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C15(H15), C6(H6), C27(H27), C13(H13), C4(H4), C3(H3),
 C24(H24), C23(H23), C20(H20), C9(H9), C12(H12), C10(H10), C21(H21), C16(H16),
 C17(H17)
;
_shelx_res_checksum              26620
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.799