Synthesis, structure and luminescence property of 2D lanthanide complexes with 3-fluorophthalate and oxalate
Cha, Yu-E; Li, Xia; Song, Shuang; Journal of Solid State Chemistry 196 (2012) 40–44; doi:10.1016/j.jssc.2012.07.052

data_1562843
_publ_section_title
;
 Synthesis, structure and luminescence property of 2D lanthanide complexes
 with 3-fluorophthalate and oxalate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              40
_journal_page_last               44
_journal_paper_doi               10.1016/j.jssc.2012.07.052
_journal_volume                  196
_journal_year                    2012
_chemical_formula_sum            'C9 H9 F O8.5 Tb'
_chemical_formula_weight         431.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                66.075(3)
_cell_angle_beta                 81.316(3)
_cell_angle_gamma                74.490(3)
_cell_formula_units_Z            2
_cell_length_a                   6.0495(4)
_cell_length_b                   9.8930(7)
_cell_length_c                   10.8517(8)
_cell_measurement_temperature    296(2)
_cell_volume                     571.36(7)
_computing_cell_refinement       'Bruker Smart APEXII and SAINT'
_computing_data_collection       'Bruker Smart APEXII area detector'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL(Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6559
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    6.244
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0074(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.4272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                2582
_reflns_number_total             2644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-40.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C9 H9 F O8.50 Tb'
_cod_database_code               1562843