Deep-blue emitting cerium(III) complexes with tris(pyrazolyl)borate and triflate ligands.
Yan, Wenchao; Cai, Zelun; Qi, Hao; Guo, Ruoyao; Liu, Zhiwei; Bian, Zuqiang; Dalton transactions (Cambridge, England : 2003) 51 (2022) 3234–3240; doi:10.1039/d1dt04072c

data_7709359
_publ_section_title
;
 Deep-blue emitting cerium(III) complexes with tris(pyrazolyl)borate and
 triflate ligands.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3234
_journal_page_last               3240
_journal_paper_doi               10.1039/d1dt04072c
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C31 H44 B2 Ce F3 N12 O3 S'
_chemical_formula_sum            'C31 H44 B2 Ce F3 N12 O3 S'
_chemical_formula_weight         883.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-02 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.747(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9849(2)
_cell_length_b                   16.0016(3)
_cell_length_c                   34.7914(6)
_cell_measurement_reflns_used    37946
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      32.5620
_cell_measurement_theta_min      1.7410
_cell_volume                     7769.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       CrystalClear(Rigaku,2008)
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  \w   -115.00  35.00   1.00    2.00    --  -25.00  45.00  90.00  150
  3  \w   -115.00   5.00   1.00    2.00    --  -25.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0402974000
_diffrn_orient_matrix_UB_12      0.0254026000
_diffrn_orient_matrix_UB_13      0.0032395000
_diffrn_orient_matrix_UB_21      0.0274661000
_diffrn_orient_matrix_UB_22      0.0221794000
_diffrn_orient_matrix_UB_23      0.0145050000
_diffrn_orient_matrix_UB_31      0.0143290000
_diffrn_orient_matrix_UB_32      0.0287830000
_diffrn_orient_matrix_UB_33      -0.0140105000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            67866
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.731
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         15874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0301P)^2^+12.8076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11796
_reflns_number_total             15874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04072c1.cif
_cod_data_source_block           r20201226d
_cod_depositor_comments
'Adding full bibliography for 7709358--7709359.cif.'
_cod_database_code               7709359
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.820
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B02S(H02S), B2(H5BA), B02I(H6BA)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C12(H12), C17(H17), C22(H22), C27(H27), C33(H), C38(HG),
 C43(HN), C48(HU), C53(H1AA), C58(H8AA)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C35(HA,HB,HC), C36(HD,HE,HF), C40(HH,HI,HJ), C41(HK,HL,HM), C45(HO,
 HP,HQ), C46(HR,HS,HT), C50(HV,HW,HX), C51(HY,HZ,H0AA), C55(H2AA,H3AA,H4AA),
 C56(H5AA,H6AA,H7AA), C60(H9AA,H0BA,H1BA), C61(H2BA,H3BA,H4BA)
;
_shelx_res_checksum              75236
_shelx_hkl_checksum              34368
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.821