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_7223644
_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         'Br, C34 H24 Gd N4 O9, H2 O'
_chemical_formula_sum            'C34 H26 Br Gd N4 O10'
_chemical_formula_weight         887.75
_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             2015-11-23
_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                 111.81(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.865(13)
_cell_length_b                   20.83(3)
_cell_length_c                   18.31(3)
_cell_measurement_reflns_used    1806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.578
_cell_measurement_theta_min      2.397
_cell_volume                     3139(8)
_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      296.15
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.987
_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  0.1121
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_laue_measured_fraction_full 0.814
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19657
_diffrn_reflns_point_group_measured_fraction_full 0.814
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.586
_diffrn_reflns_theta_min         1.546
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.455
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.7341.
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             1748
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0478
_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          0.1003
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3172
_reflns_number_total             4622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01901j2.cif
_cod_data_source_block           p21nnnnn
_cod_depositor_comments
'Adding full bibliography for 7223636--7223644.cif.'
_cod_database_code               7223644
_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), C21(H21), C20(H20), C27(H27), C26(H26), C29(H29), C25(H25),
 C32(H32), C30(H30), C33(H33), C23(H23), C15(H15), C12(H12), C8(H8), C16(H16),
 C13(H13), C4(H4), C6(H6), C3(H3), C10(H10), C7(H7)
;
_shelx_res_checksum              68592
_olex2_submission_special_instructions 'No special instructions were received'