Structural tuning of Zn(ii)-MOFs based on pyrazole functionalized carboxylic acid ligands for organic dye adsorption
Liu, Xiao-Ting; Chen, Si-Si; Li, Si-Miao; Nie, Hong-Xiang; Feng, Yao-Qing; Fan, Yi-Ning; Yu, Mei-Hui; Chang, Ze; Bu, Xian-He; CrystEngComm  (2020) –; doi:10.1039/D0CE00798F

data_7241051
_publ_section_title
;
 Structural tuning of Zn(ii)-MOFs based on pyrazole functionalized
 carboxylic acid ligands for organic dye adsorption
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00798F
_journal_year                    2020
_chemical_formula_moiety         'C22 H11 N5 O7 Zn2'
_chemical_formula_sum            'C22 H11 N5 O7 Zn2'
_chemical_formula_weight         588.10
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2020-02-25 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   20.5369(12)
_cell_length_b                   20.5369(12)
_cell_length_c                   34.603(2)
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      71.8510
_cell_measurement_theta_min      4.5370
_cell_volume                     12639.0(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            43126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.110
_diffrn_reflns_theta_min         3.564
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    0.464
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(5)
_refine_ls_extinction_coef       0.00097(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         16091
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1027P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7199
_reflns_number_total             16091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00798f2.cif
_cod_data_source_block           2
_cod_original_cell_volume        12638.9(17)
_cod_database_code               7241051
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.49(5) 0.51(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 O3, C11, O5, C12, O6, C22, O7, C22, N1, N2, C14, C16, N3, C5, C17, C18
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C10(H10), C13(H13), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21)
;
_shelx_fab_checksum              44629
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'