Crystal engineering of coordination-polymer-based iodine absorbents using π-electron-rich polycarboxylate aryl ether ligand
Chen, Junling; Li, Bo; Shi, Zhen-Zhen; He, Cheng; Duan, Chunying; Zhang, Tiexin; Wang, Liya; CrystEngComm  (2020) –; doi:10.1039/D0CE01004A

data_7241189
_publ_section_title
;
 Crystal engineering of coordination-polymer-based iodine absorbents using
 \p-electron-rich polycarboxylate aryl ether ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01004A
_journal_year                    2020
_chemical_formula_moiety         'C23 H12 O14 Zn3'
_chemical_formula_sum            'C23 H12 O14 Zn3'
_chemical_formula_weight         708.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-27 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                79.3000(10)
_cell_angle_beta                 87.854(2)
_cell_angle_gamma                75.7150(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1200(5)
_cell_length_b                   12.3807(6)
_cell_length_c                   15.6793(8)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.474
_cell_measurement_theta_min      2.452
_cell_volume                     1870.59(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46142
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.354
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0326P)^2^+4.9447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5209
_reflns_number_total             6571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01004a2.cif
_cod_data_source_block           1883449
_cod_database_code               7241189
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.651
_shelx_estimated_absorpt_t_min   0.573
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O13-H13
 0.82 with sigma of 0.01
 O9'-C24 = O10'-C24
 1.25 with sigma of 0.02
 O10-C24 = O9-C24
 1.25 with sigma of 0.02
3. Rigid bond restraints
 Zn3, O7, O9, O9', O10, O10', O13, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(O9') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O10) \\sim Ueq, Uanis(O10') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O10) = Uanis(O10')
Uanis(O9) = Uanis(O9')
5. Others
 Sof(O9')=Sof(O10')=1-FVAR(1)
 Sof(O9)=Sof(O10)=FVAR(1)
6.a Riding coordinates:
 O13(H13), O14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C13(H13A), C15(H15), C17(H17), C19(H19), C21(H21),
 C23(H23)
;
_shelx_res_checksum              30043
_shelx_fab_checksum              28621
_olex2_submission_special_instructions 'No special instructions were received'