Cerium(iii) complexes with azolyl-substituted thiophenolate ligands: synthesis, structure and red luminescence
Ilichev, Vasily A.; Silantyeva, Liubov I.; Grishin, Ivan D.; Rozhkov, Anton V.; Rumyantcev, Roman V.; Fukin, Georgy K.; Bochkarev, Mikhail N.; RSC Advances 9 (2019) 24110–; doi:10.1039/C9RA03199E

data_7233340
_publ_section_title
;
 Cerium(iii) complexes with azolyl-substituted thiophenolate ligands:
 synthesis, structure and red luminescence
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              24110
_journal_paper_doi               10.1039/C9RA03199E
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C48 H49.5 Ce N6 O4.5 S3'
_chemical_formula_weight         1018.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-01 deposited with the CCDC.    2019-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5274(3)
_cell_length_b                   12.4640(2)
_cell_length_c                   39.1836(5)
_cell_measurement_reflns_used    14261
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2280
_cell_measurement_theta_min      3.2830
_cell_volume                     10465.5(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    \^A
_computing_publication_material  \^A
_computing_structure_refinement  \^A
_computing_structure_solution    \^A
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur EOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            55315
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         3.081
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       prism
_exptl_crystal_F_000             4172
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         12956
_refine_ls_number_restraints     299
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+77.7141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10159
_reflns_number_total             12956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra03199e2.cif
_cod_data_source_block           censn_a
_cod_original_formula_sum        'C48 H49.50 Ce N6 O4.50 S3'
_cod_database_code               7233340
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              10099