A new Zn(ii) metal‒organic framework having 3D CdSO4 topology as luminescent sensor and photocatalyst for degradation of organic dyes
Jin, Jun-Cheng; Wu, Jian; Liu, Wei-Cong; Ma, Ai-Qing; Liu, Jian-Qiang; Singh, Amita; Kumar, Abhinav; New Journal of Chemistry 42 (2018) 2767–; doi:10.1039/C7NJ04355D

data_7056897
_publ_section_title
;
 A new Zn(ii) metal--organic framework having 3D CdSO4 topology as
 luminescent sensor and photocatalyst for degradation of organic dyes
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2767
_journal_paper_doi               10.1039/C7NJ04355D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '0.25(C48 H24 N24 O16 Zn4), 2(C3 H7 N O)'
_chemical_formula_sum            'C18 H20 N8 O6 Zn'
_chemical_formula_weight         509.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-03 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.234(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4591(5)
_cell_length_b                   16.6924(5)
_cell_length_c                   13.1556(5)
_cell_measurement_reflns_used    2324
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.1870
_cell_measurement_theta_min      4.7160
_cell_volume                     2468.19(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_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    -48.00  32.00   1.00    1.44    --  -39.90  38.00  90.00   80
  2  \w    -66.00  34.00   1.00    1.44    --  -39.90  57.00-180.00  100
  3  \w     65.00  97.00   1.00    1.44    --   39.90-125.00-180.00   32
  4  \w     51.00 122.00   1.00    5.75    --  106.29-125.00-120.00   71
  5  \w     54.00 125.00   1.00    5.75    --  106.29 -45.00  60.00   71
  6  \w     77.00 112.00   1.00    5.75    --  106.29  30.00-120.00   35
  7  \w    115.00 174.00   1.00    5.75    --  106.29  30.00-120.00   59
  8  \w    100.00 137.00   1.00    5.75    --  106.29 125.00-120.00   37
  9  \w     96.00 123.00   1.00    5.75    --  106.29 125.00 120.00   27
 10  \w     32.00 109.00   1.00    5.75    --  106.29 -94.00  90.00   77
 11  \w     37.00 128.00   1.00    5.75    --  106.29-152.00  91.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1149639000
_diffrn_orient_matrix_UB_12      0.0364778000
_diffrn_orient_matrix_UB_13      -0.0637599000
_diffrn_orient_matrix_UB_21      -0.0425918000
_diffrn_orient_matrix_UB_22      -0.0842606000
_diffrn_orient_matrix_UB_23      -0.0381385000
_diffrn_orient_matrix_UB_31      -0.0613873000
_diffrn_orient_matrix_UB_32      -0.0096132000
_diffrn_orient_matrix_UB_33      0.0934267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4731
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.202
_diffrn_reflns_theta_min         4.743
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0411P)^2^+13.8364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2134
_reflns_number_total             2402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04355d2.cif
_cod_data_source_block           Zn
_cod_depositor_comments          'Adding full bibliography for 7056897.cif.'
_cod_database_code               7056897
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N O Zn'
_reflns_odcompleteness_completeness 99.91
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C1(H1), C9(H9)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              46518
_shelx_fab_checksum              63548
_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 2.821
_oxdiff_exptl_absorpt_empirical_full_min 0.238