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_7241050
_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         'C12 H6 N3 O5 Zn'
_chemical_formula_sum            'C12 H6 N3 O5 Zn'
_chemical_formula_weight         337.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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                90
_cell_formula_units_Z            8
_cell_length_a                   13.338(3)
_cell_length_b                   23.519(5)
_cell_length_c                   19.056(4)
_cell_measurement_reflns_used    12886
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8744
_cell_measurement_theta_min      2.0351
_cell_volume                     5978(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.035
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.750
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
TITL 1 in Pbcn
CELL   13.3380   23.5190   19.0560     90.00     90.00     90.00
SPGR Pbcn
C101 0.957 0.017-0.002 !       2.34 eA-3
Q102 0.706 0.466 0.080 !       1.84 eA-3
C103 0.297 0.860 0.440 !       1.80 eA-3
C104 0.159 1.004 0.456 !       1.77 eA-3
C105 0.703 0.681 0.389 !       1.72 eA-3
C106 0.771 0.661 0.420 !       1.64 eA-3
C107 0.965 0.955 0.017 !       1.60 eA-3
C108 1.000 0.766 0.254 !       1.54 eA-3
C109 0.029 0.825 0.297 !       1.48 eA-3
C110 0.029 0.169 0.797 !       1.48 eA-3
C111 0.074 0.186 0.828 !       1.28 eA-3
C112 0.564 0.903 0.467 !       1.27 eA-3
C113 0.442 0.200 0.138 !       1.27 eA-3
C114 0.046 0.536 0.611 !       1.25 eA-3
C115 0.969 0.780 0.205 !       1.23 eA-3
Q116 0.500 0.906 0.254 !       1.23 eA-3
C117 0.064 0.756 0.327 !       1.22 eA-3
C118 0.522 0.775 0.844 !       1.22 eA-3
C119 0.327 0.156 0.191 !       1.21 eA-3
C120 0.937 0.742 0.300 !       1.21 eA-3
C121 0.604 0.424 0.093 !       1.18 eA-3
C122 0.354 0.032 0.498 !       1.14 eA-3
C123 0.579 0.777 0.829 !       1.12 eA-3
C124 0.864 0.774 0.091 !       1.12 eA-3
C125 0.665 0.766 0.621 !       1.11 eA-3
C126 0.629 0.753 0.560 !       1.08 eA-3
C127 0.463 0.845 0.035 !       1.08 eA-3
C128 0.422 0.266 0.270 !       1.07 eA-3
C129 0.949 0.737 0.251 !       1.05 eA-3
C130 0.417 0.891 0.988 !       1.04 eA-3
C131 0.692 0.133 0.203 !       1.03 eA-3
C132 0.844 0.729 0.187 !       1.03 eA-3
C133 0.633 0.230 0.160 !       1.02 eA-3
C134 0.137 0.220 0.861 !       1.02 eA-3
C135 0.367 0.239 0.348 !       1.02 eA-3
C136 0.879 0.432 0.499 !       1.01 eA-3
C137 0.878 0.740 0.233 !       0.99 eA-3
C138 0.316 0.206 0.281 !       0.99 eA-3
C139 0.223 0.585 0.094 !       0.97 eA-3
C140 0.722 0.165 0.283 !       0.96 eA-3
C141 0.376 0.712 0.784 !       0.95 eA-3
C142 0.527 0.976 0.309 !       0.95 eA-3
C143 0.348 0.114 0.330 !       0.93 eA-3
C144 0.374 0.110 0.442 !       0.93 eA-3
C145 0.310 0.169 0.267 !       0.93 eA-3
C146 0.414 0.734 0.908 !       0.90 eA-3
C147 0.364 0.678 0.912 !       0.90 eA-3
C148 0.590 0.143-0.004 !       0.89 eA-3
C149 0.810 0.078 0.426 !       0.88 eA-3
C150 0.511 0.963 0.177 !       0.88 eA-3
C151 0.644 0.135 0.185 !       0.86 eA-3
C152 0.705 0.200 0.296 !       0.86 eA-3
C153 1.000 0.516 0.752 !       0.82 eA-3
C154 0.364 0.857 0.926 !       0.80 eA-3
C155 0.824 0.603 0.392 !       0.80 eA-3
C156 0.692 0.329 0.062 !       0.79 eA-3
C157 0.578 1.003 0.385 !       0.79 eA-3
C158 0.178 0.672 0.313 !       0.79 eA-3
C159 0.424 0.181 0.477 !       0.79 eA-3
C160 0.377 0.217 0.453 !       0.78 eA-3
Q161 0.707 0.996 0.092 !       0.76 eA-3
Q162 0.608 0.182 0.448 !       0.76 eA-3
C163 0.455 0.118 0.143 !       0.75 eA-3
C164 1.000 0.562 0.253 !       0.74 eA-3
C165 0.990 0.451 0.221 !       0.73 eA-3
C166 0.411 0.697 0.733 !       0.73 eA-3
C167 1.000 0.602 0.261 !       0.72 eA-3
C168 0.500 0.977 0.754 !       0.72 eA-3
C169 0.121 0.563 0.143 !       0.72 eA-3
C170 0.062 0.691 0.266 !       0.71 eA-3
C171 0.657 0.888 0.766 !       0.71 eA-3
Q172 0.500 0.570 0.751 !       0.71 eA-3
C173 0.108 0.663 0.278 !       0.71 eA-3
C174 0.627 0.174 0.060 !       0.70 eA-3
C175 0.894 0.476 0.436 !       0.69 eA-3
Q176 0.485 0.768 0.593 !       0.69 eA-3
C177 0.680 0.089 0.131 !       0.68 eA-3
C178 0.142 0.693 0.424 !       0.68 eA-3
C179 0.518 0.887 0.438 !       0.67 eA-3
Q180 0.545 0.693 0.843 !       0.67 eA-3
C181 0.183 0.383 0.686 !       0.65 eA-3
C182 0.140 0.104 0.895 !       0.65 eA-3
C183 0.567 0.218 0.017 !       0.64 eA-3
C184 0.875 0.486 0.921 !       0.64 eA-3
C185 0.362 0.064 0.098 !       0.64 eA-3
C186 0.608 0.122 0.296 !       0.63 eA-3
C187 0.036 0.647 0.191 !       0.63 eA-3
C188 0.566 0.071 0.378 !       0.62 eA-3
C189 0.847 0.325 0.606 !       0.62 eA-3
C190 0.369 0.240 0.497 !       0.62 eA-3
C191 0.231 0.385 0.732 !       0.62 eA-3
C192 0.546 0.133 0.266 !       0.62 eA-3
C193 0.930 0.453 0.784 !       0.61 eA-3
C194 0.031 0.347 0.769 !       0.61 eA-3
C195 0.780 0.436 0.967 !       0.61 eA-3
C196 0.934 0.446 0.816 !       0.61 eA-3
C197 0.050 0.583 0.227 !       0.61 eA-3
Q198 0.450 0.620 0.669 !       0.60 eA-3
C199 0.449 0.080 0.292 !       0.60 eA-3
;
_refine_diff_density_max         1.515
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         5874
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.290
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1242P)^2^+8.8085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4842
_reflns_number_total             5874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00798f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7241050
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 O3, C11, O5, C4
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C6(H6), C8(H8), C10(H10), N3(H3A)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'