Heterometallic {ZnEu}-metal-organic framework for efficient chemical fixation of CO<sub>2</sub>.
Lv, Hongxiao; Chen, Hongtai; Fan, Liming; Zhang, Xiutang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14656–14664; doi:10.1039/d0dt02730h

data_7705531
_publ_section_title
;
 Heterometallic {ZnEu}-metal-organic framework for efficient chemical
 fixation of CO<sub>2</sub>.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14656
_journal_page_last               14664
_journal_paper_doi               10.1039/d0dt02730h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C29 H11 Eu N O13 Zn, 1[C3H7NO], 1[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C35 H27 Eu N3 O16 Zn'
_chemical_formula_weight         962.92
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-23
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-09-24 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   47.9882(19)
_cell_length_b                   47.9882(19)
_cell_length_c                   13.3456(10)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.94
_cell_volume                     26616(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_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  0.0715
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            119786
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.941
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1366 before and 0.0798 after correction. The Ratio of minimum to maximum transmission is 0.5272. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8622
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5475
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+210.8381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4757
_reflns_number_total             5475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02730h2.cif
_cod_data_source_block           z
_cod_depositor_comments          'Adding full bibliography for 7705531.cif.'
_cod_original_cell_volume        26616(3)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7705531
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.889
_shelx_estimated_absorpt_t_min   0.840
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C18-O1 = C18-O2
 1.226 with sigma of 0.001
 C17-C18
 1.514 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C17, O2, C18, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C17, C13, C12, C14, C15, C16, C19, O3, O4, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C12(0.5) C17(0.5) C16(0.5) H16(0.5) C15(0.5) C14(0.5) H14(0.5)
 C13(0.5) H13(0.5) O2(0.5) C18(0.5) O1(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C10(H10), C16(H16), C14(H14), C13(H13)
6.b Fitted hexagon refined as free rotating group:
 C12(C17,C16,C15,C14,C13)
;
_shelx_res_checksum              76547
_shelx_fab_checksum              89508
_platon_squeeze_special_details
;
A solvent mask was calculated and 1413 electrons were 
found in a volume of 15637\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 1[DMF] in one void
and another  1[DMF] in another void -- there may also be 1[H2O]
per Formula Unit.  This accounts for 1620 electrons per unit cell,
which is not quite what has beem measured, but it is a good
estimate.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'