Reactions of permethyltitanocene tucked-in derivatives with carbon dioxide
Pinkas, Jiri; Gyepes, Róbert; Polášek, Miroslav; Mach, Karel; Horacek, Michal; Dalton Transactions  (2022) –; doi:10.1039/D2DT01344D

data_7710465
_publ_section_title
;
 Reactions of permethyltitanocene tucked-in derivatives with carbon
 dioxide
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01344D
_journal_year                    2022
_chemical_formula_moiety         'C41 H56 O2 Ti2'
_chemical_formula_sum            'C41 H56 O2 Ti2'
_chemical_formula_weight         676.65
_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     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8155(3)
_cell_length_b                   15.1689(3)
_cell_length_c                   15.7197(3)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.7793
_cell_measurement_theta_min      3.0010
_cell_volume                     3511.23(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40839
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.234
_diffrn_reflns_theta_min         3.001
_exptl_absorpt_coefficient_mu    4.116
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.286
_refine_diff_density_max         1.723
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+11.2459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4944
_reflns_number_total             6444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01344d3.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710465
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.205
_shelx_estimated_absorpt_t_max   0.386
_shelx_res_checksum              43788
_shelx_hkl_checksum              62799