A two-fold interpenetrated zinc‒organic framework: luminescence detection of CrO42−/Cr2O72− and chemical conversion of CO2
Shi, Ying; Song, Tian-Qun; Cao, Chun-Shuai; Zhao, Bin; CrystEngComm 20 (2018) 6040–; doi:10.1039/C8CE00673C

data_7230988
_publ_section_title
;
 A two-fold interpenetrated zinc--organic framework: luminescence
 detection of CrO42&#x2212;/Cr2O72&#x2212; and chemical conversion of CO2
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6040
_journal_paper_doi               10.1039/C8CE00673C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C23 H13 N3 O4 Zn, 3.82(O1.09)'
_chemical_formula_sum            'C23 H13 N3 O8.18 Zn'
_chemical_formula_weight         527.61
_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   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc20009c
_audit_creation_date             2018-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                63.853(9)
_cell_angle_beta                 82.358(6)
_cell_angle_gamma                72.588(7)
_cell_formula_units_Z            2
_cell_length_a                   10.1188(7)
_cell_length_b                   10.9420(11)
_cell_length_c                   11.7024(10)
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.3870
_cell_measurement_theta_min      3.3910
_cell_volume                     1109.80(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -38.00  44.00   1.00   37.50    --  -19.25  57.00 -60.00   82
  2  \w    -10.00  31.00   1.00   37.50    --   18.94  77.00-120.00   41
  3  \w      1.00  61.00   1.00   37.50    --   18.94 -99.00  30.00   60
  4  \w    -87.00  10.00   1.00   37.50    --  -19.25 -77.00  90.00   97
  5  \w    -92.00  24.00   1.00   37.50    --  -19.25 -19.00 120.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329734000
_diffrn_orient_matrix_UB_12      -0.0365896000
_diffrn_orient_matrix_UB_13      0.0602903000
_diffrn_orient_matrix_UB_21      0.0341164000
_diffrn_orient_matrix_UB_22      -0.0580690000
_diffrn_orient_matrix_UB_23      -0.0148418000
_diffrn_orient_matrix_UB_31      0.0560866000
_diffrn_orient_matrix_UB_32      0.0302588000
_diffrn_orient_matrix_UB_33      -0.0265311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7567
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.864
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             535
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0880P)^2^+0.3340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2955
_reflns_number_total             3894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00673c2.cif
_cod_data_source_block           zn
_cod_depositor_comments          'Adding full bibliography for 7230988.cif.'
_cod_original_cell_volume        1109.81(18)
_cod_database_code               7230988
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         SY-Zn
_chemical_oxdiff_usercomment     'C N O Zn'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O2W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O3W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O1W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O7W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O8W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O4W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C7(H7), C14(H14), C5(H5), C10(H10), C15(H15), C19(H19), C3(H3),
 C23(H23), C17(H17), C16(H16), C21(H21), C22(H22)
;
_shelx_res_checksum              8380
_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 2.041
_oxdiff_exptl_absorpt_empirical_full_min 0.490