Contiguous layer based metal-organic framework with conjugated π-electron ligand for high iodine capture.
Xu, Tong; Li, Jiantang; Jia, Mingwei; Li, Guanghua; Liu, Yunling; Dalton transactions (Cambridge, England : 2003) 50 (2021) 13096–13102; doi:10.1039/d1dt00947h

data_7708017
_publ_section_title
;
 Contiguous layer based metal-organic framework with conjugated
 \p-electron ligand for high iodine capture.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13096
_journal_page_last               13102
_journal_paper_doi               10.1039/d1dt00947h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C21 H17 Cu3 N12 O4, N O3, 3[H2O], 3[C3H7NO]'
_chemical_formula_sum            'C30 H44 Cu3 N16 O13'
_chemical_formula_weight         1027.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-08-06
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-08-10 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.054(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7115(10)
_cell_length_b                   26.1902(12)
_cell_length_c                   20.0351(11)
_cell_measurement_reflns_used    60767
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.555
_cell_measurement_theta_min      2.192
_cell_volume                     9517.0(8)
_computing_data_collection       'Rigaku D/max-2550 diffractometer'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173.02
_diffrn_detector_area_resol_mean 100cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61434
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_min         2.192
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.8042
_exptl_absorpt_correction_T_min  0.7512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         14851
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0795P)^2^+47.2360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12382
_reflns_number_total             14851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00947h2.cif
_cod_data_source_block           compound1
_cod_depositor_comments          'Adding full bibliography for 7708017.cif.'
_cod_database_code               7708017
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C16'-H16' = C18'-H18'
 1 with sigma of 0.02
3. Others
 Fixed Sof: C16(0.5) H16(0.5) C16'(0.5) H16'(0.5) C18(0.5) H18(0.5) C18'(0.5)
 H18'(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C16'(H16'), C18(H18), C18'(H18'),
 C19(H19), C20(H20), C21(H21)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1254 electrons were 
found in a volume of 4751\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 1[C3H7NO], 3[C3H7NO] per Formula Unit 
which account for 1280 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.3
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              65926
_shelx_fab_checksum              19578
_olex2_submission_special_instructions 'No special instructions were received'