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_7241188
_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, I0.52'
_chemical_formula_sum            'C23 H12 I0.52 O14 Zn3'
_chemical_formula_weight         775.06
_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             2020-02-28
_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                101.524(2)
_cell_angle_beta                 92.146(2)
_cell_angle_gamma                102.223(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2531(2)
_cell_length_b                   12.2578(3)
_cell_length_c                   15.7790(4)
_cell_measurement_reflns_used    9650
_cell_measurement_temperature    105(3)
_cell_measurement_theta_max      30.0980
_cell_measurement_theta_min      1.9520
_cell_volume                     1892.49(8)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_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            18683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.740
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6648
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0699P)^2^+2.0417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5528
_reflns_number_total             6648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01004a2.cif
_cod_data_source_block           2007800
_cod_database_code               7241188
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.557
_shelx_estimated_absorpt_t_min   0.518
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O14-H14A = O14-H14B
 0.87 with sigma of 0.02
 H14A-H14B
 1.38 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O10) = Uanis(C5)
4. Others
 Fixed Sof: I2(0.07231)
5.a Rotating group:
 O13(H13)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C13(H13A), C19(H19), C11(H11), C7(H7), C23(H23), C21(H21),
 C17(H17)
;
_shelx_res_checksum              520
_shelx_fab_checksum              71624
_olex2_submission_special_instructions 'No special instructions were received'