Lanthanide coordination frameworks constructed from 1,3-benzenedicarboxylate, oxalate and 1,10-phenanthroline: crystal structure, multicolor luminescence and high-efficiency white light emission
Huo, Rui; Li, Xia; Ma, Dou; CrystEngComm 17 (2015) 3838–; doi:10.1039/C5CE00548E

data_7220266
_publ_section_title
;
 Lanthanide coordination frameworks constructed from
 1,3-benzenedicarboxylate, oxalate and 1,10-phenanthroline: crystal
 structure, multicolor luminescence and high-efficiency white light
 emission
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3838
_journal_paper_doi               10.1039/C5CE00548E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C42 H26 N4 O13 Tb2'
_chemical_formula_weight         1112.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-09 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                70.463(3)
_cell_angle_beta                 82.650(2)
_cell_angle_gamma                85.850(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8919(15)
_cell_length_b                   12.8520(17)
_cell_length_c                   14.933(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1952.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.1823
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19330
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    3.667
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         6834
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                3707
_reflns_number_total             6834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00548e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220265--7220267.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220266