The design of a novel and resistant Zn(PZDC)(ATZ) MOF catalyst for the chemical fixation of CO2 under solvent-free conditions
Li, Yixing; Zhang, Xiao; Xu, Ping; Jiang, Zimin; Sun, Jianmin; Inorganic Chemistry Frontiers 6 (2019) 317–; doi:10.1039/C8QI01150H

data_4349950
_publ_section_title
;
 The design of a novel and resistant Zn(PZDC)(ATZ) MOF catalyst for the
 chemical fixation of CO2 under solvent-free conditions
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              317
_journal_paper_doi               10.1039/C8QI01150H
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C6 H7 N7 O6 Zn2'
_chemical_formula_sum            'C6 H7 N7 O6 Zn2'
_chemical_formula_weight         403.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-10-11 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.5016(3)
_cell_length_b                   17.0121(4)
_cell_length_c                   14.7070(4)
_cell_measurement_reflns_used    2721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8940
_cell_measurement_theta_min      3.9680
_cell_volume                     2877.67(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9737
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -22.00  20.00   1.00    1.00    --    0.00  57.00-180.00   42
  2  \w    -16.00  20.00   1.00    1.00    --    0.00  57.00 -60.00   36
  3  \w     29.00  54.00   1.00    1.00    --    0.00  57.00 -60.00   25
  4  \w     22.00 125.00   1.00    1.00    --   54.00  77.00 -60.00  103
  5  \w     43.00 108.00   1.00    1.00    --   54.00  57.00-150.00   65
  6  \w    -15.00  18.00   1.00    1.00    --   54.00 -77.00  60.00   33
  7  \w    100.00 177.00   1.00    2.73    --  108.00  50.00-120.00   77
  8  \w     42.00 126.00   1.00    2.73    --  108.00 -63.00 150.00   84
  9  \w     35.00 111.00   1.00    2.73    --  108.00-111.00-180.00   76
 10  \w     46.00  82.00   1.00    2.73    --  108.00-111.00 -30.00   36
 11  \w     48.00  73.00   1.00    2.73    --  108.00 -37.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0439568000
_diffrn_orient_matrix_UB_12      0.0690513000
_diffrn_orient_matrix_UB_13      -0.0584683000
_diffrn_orient_matrix_UB_21      0.0416133000
_diffrn_orient_matrix_UB_22      -0.0426246000
_diffrn_orient_matrix_UB_23      -0.0864782000
_diffrn_orient_matrix_UB_31      -0.1194536000
_diffrn_orient_matrix_UB_32      -0.0402582000
_diffrn_orient_matrix_UB_33      -0.0085685000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6406
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         4.641
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0465P)^2^+5.1154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2329
_reflns_number_total             2679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01150h2.cif
_cod_data_source_block           18042306
_cod_original_cell_volume        2877.68(13)
_cod_database_code               4349950
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Zn C H N O'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H5C(0.5) H5D(0.5) H8A(0.5) H8B(0.5)
3.a Rotating group:
 O5(H5A,H5B), O6(H6A,H6B), N5(H5C,H5D), N8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5)
;
_shelx_res_checksum              11306
_shelx_hkl_checksum              51034
_shelx_fab_checksum              35453
_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 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.830