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_7223640
_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         '0.5(Br), 0.5(Cl), C34 H24 N4 O9 Tb, H2 O'
_chemical_formula_sum            'C34 H26 Br0.5 Cl0.5 N4 O10 Tb'
_chemical_formula_weight         867.19
_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                 111.645(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8440(12)
_cell_length_b                   20.509(3)
_cell_length_c                   18.1951(18)
_cell_measurement_reflns_used    8285
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.157
_cell_measurement_theta_min      2.409
_cell_volume                     3067.5(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      296
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.914
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21624
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.166
_diffrn_reflns_theta_min         1.561
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.071
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1295 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.5355.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       plate
_exptl_crystal_F_000             1716
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.114
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_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^+10.3026P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4594
_reflns_number_total             5613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01901j2.cif
_cod_data_source_block           p21nnnnnn
_cod_depositor_comments
'Adding full bibliography for 7223636--7223644.cif.'
_cod_original_formula_sum        'C34 H26 Br0.50 Cl0.50 N4 O10 Tb'
_cod_database_code               7223640
_audit_block_doi                 10.5517/cc13t0nl
_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:
 C24(H24), C30(H30), C32(H32), C25(H25), C33(H33), C21(H21), C20(H20),
 C27(H27), C26(H26), C29(H29), C23(H23), C7(H7), C3(H3), C6(H6), C9(H9), C4(H4),
  C15(H15), C13(H13), C12(H12), C8(H8), C16(H16), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'