A high-efficiency white light-emitting lanthanide-organic framework assembled from 4,4'-oxybis(benzoic acid), 1,10-phenanthroline and oxalate
Dou Ma; Xia Li; Rui Huo; Journal of Materials Chemistry C 2 (2014) 9073–9076; doi:10.1039/C4TC01409J

data_7233900
_publ_section_title
;
 A high-efficiency white light-emitting lanthanide-organic framework
 assembled from 4,4'-oxybis(benzoic acid), 1,10-phenanthroline and oxalate
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9073
_journal_page_last               9076
_journal_paper_doi               10.1039/C4TC01409J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C27 H16 Gd N2 O7'
_chemical_formula_weight         637.67
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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
_cell_angle_alpha                76.911(2)
_cell_angle_beta                 83.003(2)
_cell_angle_gamma                65.981(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5261(12)
_cell_length_b                   10.7578(13)
_cell_length_c                   11.8168(13)
_cell_measurement_temperature    296(2)
_cell_volume                     1189.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5939
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.839
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                3083
_reflns_number_total             4163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233900