Photoluminescence enhancement induced by a halide anion encapsulation in a series of novel lanthanide(iii) coordination polymers
Xu, Cong; Kirillov, Alexander M.; Shu, Yubo; Liu, Yan; Guo, Lirong; Yang, Lizi; Dou, Wei; Liu, Wei; Chen, Chunyang; Huang, Xin; Zhang, Jiayao; Liu, Weisheng; CrystEngComm 18 (2016) 1190–; doi:10.1039/C5CE01901J

data_7223637
_publ_section_title
;
 Photoluminescence enhancement induced by a halide anion encapsulation in
 a series of novel lanthanide(iii) coordination polymers
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1190
_journal_paper_doi               10.1039/C5CE01901J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C34 H24 Eu N4 O9, 0.5(Br), 0.5(Cl), H2 O'
_chemical_formula_sum            'C34 H26 Br0.5 Cl0.5 Eu N4 O10'
_chemical_formula_weight         860.23
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.624(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8847(13)
_cell_length_b                   20.515(3)
_cell_length_c                   18.2437(18)
_cell_measurement_reflns_used    4873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.652
_cell_measurement_theta_min      2.402
_cell_volume                     3091.2(7)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_laue_measured_fraction_full 0.983
_diffrn_reflns_laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21582
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.085
_diffrn_reflns_theta_min         1.558
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.867
_refine_diff_density_min         -3.323
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0721P)^2^+23.6354P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1564
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4099
_reflns_number_total             5597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01901j2.cif
_cod_data_source_block           p21nnnnnnnn
_cod_depositor_comments
'Adding full bibliography for 7223636--7223644.cif.'
_cod_original_formula_sum        'C34 H26 Br0.50 Cl0.50 Eu N4 O10'
_cod_database_code               7223637
_audit_block_doi                 10.5517/cc13t0hf
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Rotating group:
 O9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C23(H23), C20(H20), C7(H7), C24(H24), C21(H21), C3(H3), C25(H25),
 C12(H12), C15(H15), C29(H29), C26(H26), C8(H8), C10(H10), C33(H33), C13(H13),
 C9(H9), C27(H27), C16(H16), C4(H4), C30(H30), C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'