Synthesis, characterization, and alkoxide transfer reactivity of dimeric Tl<sub>2</sub>(OR)<sub>2</sub> complexes.
Grass, Amanda; Kulathungage, Lakshani Wathsala; Wannipurage, Duleeka; Yousif, Maryam; Ward, Cassandra L.; Groysman, Stanislav; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2501–2509; doi:10.1039/d0dt03917a

data_7706473
_publ_section_title
;
 Synthesis, characterization, and alkoxide transfer reactivity of dimeric
 Tl<sub>2</sub>(OR)<sub>2</sub> complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2501
_journal_page_last               2509
_journal_paper_doi               10.1039/d0dt03917a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H54 O2 Tl2'
_chemical_formula_sum            'C34 H54 O2 Tl2'
_chemical_formula_weight         903.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0476(3)
_cell_length_b                   15.1435(6)
_cell_length_c                   13.6841(5)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.56
_cell_volume                     1647.48(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45385
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.019
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.796
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0869 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.7587.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.047(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7620
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0519
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7047
_reflns_number_total             7620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03917a2.cif
_cod_data_source_block           sg897_2_0m
_cod_depositor_comments
'Adding full bibliography for 7706467--7706474.cif.'
_cod_database_code               7706473
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.386
_shelx_estimated_absorpt_t_min   0.233
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.953(9)
 0.047(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C13(H13), C32(H32), C15(H15), C11(H11), C28(H28)
3.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C3(H3A,H3B,
 H3C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C5(H5A,H5B,H5C), C26(H26A,H26B,
 H26C), C21(H21A,H21B,H21C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C),
 C34(H34A,H34B,H34C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              92007
_shelx_hkl_checksum              77024
_olex2_submission_special_instructions 'No special instructions were received'