A Bifunctional Europium-Organic Framework with Chemical Fixation of CO<sub>2</sub> and Luminescent Detection of Al<sup>3</sup>.
Xu, Hang; Zhai, Bin; Cao, Chun-Shuai; Zhao, Bin; Inorganic chemistry 55 (2016) 9671–9676; doi:10.1021/acs.inorgchem.6b01407

data_4348601
_publ_section_title
;
 A Bifunctional Europium-Organic Framework with Chemical Fixation of
 CO<sub>2</sub> and Luminescent Detection of Al<sup>3</sup>.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9671
_journal_page_last               9676
_journal_paper_doi               10.1021/acs.inorgchem.6b01407
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C39 H24 Eu N2 O6'
_chemical_formula_sum            'C39 H24 Eu N2 O6'
_chemical_formula_weight         768.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-08-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.113(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.5687(18)
_cell_length_b                   25.648(2)
_cell_length_c                   21.2994(18)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.98
_cell_volume                     11422.1(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_av_unetI/netI     0.2321
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23614
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.983
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.8059
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    0.894
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.916
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9895
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.0845
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3807
_reflns_number_total             9895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01407_si_002.cif
_cod_data_source_block           Eu
_cod_original_cell_volume        11422.0(18)
_cod_database_code               4348601
_shelx_estimated_absorpt_t_max   0.806
_shelx_estimated_absorpt_t_min   0.806
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31 \\sim C28 \\sim C32 \\sim N1 \\sim N2 \\sim C33 \\sim
C39 \\sim C38 \\sim C37 \\sim C36 \\sim C35 \\sim C34 \\sim Eu1: within 3.8A
with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C36) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C5(H5), C4(H4), C24(H24), C3(H3), C23(H23), C18(H18), C16(H16),
 C11(H11), C9(H9), C6(H6), C17(H17), C28(H28), C29(H29), C30(H30), C34(H34),
 C36(H36), C35(H35), C39(H39), C13(H13), C15(H15), C38(H38)
3.c Fitted hexagon refined as free rotating group:
 C28(C29,C30,C31,C32,N1)
;
_shelx_res_checksum              93566
_shelx_hkl_checksum              98107
_shelx_fab_checksum              55318
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'