Multifunctional lanthanide-organic frameworks for fluorescent sensing, gas separation and catalysis.
Liu, Xiaobin; Lin, Huan; Xiao, Zhenyu; Fan, Weidong; Huang, Ao; Wang, Rongming; Zhang, Liangliang; Sun, Daofeng; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3743–3749; doi:10.1039/c5dt04339e

data_7038167
_publ_section_title
;
 Multifunctional lanthanide-organic frameworks for fluorescent sensing,
 gas separation and catalysis.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3743
_journal_page_last               3749
_journal_paper_doi               10.1039/c5dt04339e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C36 H34 O11 Pr, H2 O'
_chemical_formula_sum            'C36 H36 O12 Pr'
_chemical_formula_weight         801.56
_chemical_name_systematic        complex-Pr
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-09-23 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3334(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.7247(5)
_cell_length_b                   12.93615(17)
_cell_length_c                   8.49651(12)
_cell_measurement_temperature    200
_cell_volume                     4792.14(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Cu
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17851
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.062
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         2.987
_refine_diff_density_min         -2.535
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8580
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+25.0470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                7861
_reflns_number_total             8580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04339e2.cif
_cod_data_source_block           lxb-1829-sr
_cod_depositor_comments
'Adding full bibliography for 7038167--7038168.cif.'
_cod_original_cell_volume        4792.13(11)
_cod_database_code               7038167
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Pr2-O4WB
 2.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4WB) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4WB) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(O4WB) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O4WB) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
4. Others
 Sof(O4WB)=Sof(H4WC)=Sof(H4WD)=0.5*(1-FVAR(2))
 Sof(O4WA)=Sof(H4WA)=Sof(H4WB)=0.5*FVAR(2)
 Fixed Sof: H2WA(0.5) H2WB(0.5)
5.a Free rotating group:
 O5W(H5WA,H5WB)
5.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4WA(H4WA,H4WB), O4WB(H4WC,
 H4WD)
5.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C6(H6), C3(H3), C5(H5), C32(H32), C34(H34), C2(H2), C22(H22),
 C35(H35), C15(H15), C19(H19), C9(H9), C29(H29), C30(H30), C12(H12), C8(H8)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'