Studies on preparation, crystal structure, thermal properties and fluorescence properties of rare earth complexes composed of 2-chloro-4-fluorobenzoic acid and 2,2':6′,2″-terpyridine
Geng, Shuo; Ren, Ning; Zhang, Ying-Ying; Tang, Kun; Zhang, Jian-Jun; Journal of Solid State Chemistry 305 (2022) 122633–; doi:10.1016/j.jssc.2021.122633

data_1566051
_publ_section_title
;
 Studies on preparation, crystal structure, thermal properties and
 fluorescence properties of rare earth complexes composed of
 2-chloro-4-fluorobenzoic acid and 2,2':6&#x2032;,2&#x2033;-terpyridine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              122633
_journal_paper_doi               10.1016/j.jssc.2021.122633
_journal_volume                  305
_journal_year                    2022
_chemical_formula_sum            'C36 H22 Cl3 F3 N3 O7 Tb'
_chemical_formula_weight         930.84
_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                76.980(2)
_cell_angle_beta                 89.350(3)
_cell_angle_gamma                68.2010(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0800(12)
_cell_length_b                   13.9401(14)
_cell_length_c                   14.1602(15)
_cell_measurement_reflns_used    2595
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.016
_cell_measurement_theta_min      2.381
_cell_volume                     1972.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1106
_diffrn_reflns_av_sigmaI/netI    0.1364
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9831
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  0.9041
_exptl_absorpt_correction_T_min  0.5771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       snowflake
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.408
_refine_diff_density_min         -2.963
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.1031
_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^)+(0.1587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.2646
_reflns_number_gt                4970
_reflns_number_total             6774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2022-305-122633.cif
_cod_data_source_block           201119d
_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 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1566051