Homoleptic seven-coordinate Ti(0) and Zr(0) through a new stabilization mode
Antsiburov, Ivan; Bühler, Raphael; Stephan, Johannes; Erdyakov, Maxim; Gemel, Christian; Kahlal, Samia; Cador, Olivier; Guizouarn, Thierry; Saillard, Jean-Yves; Meyer, Karsten; Fischer, Roland A.; Chemical Science  (2026) –; doi:10.1039/D6SC00226A

data_1576880
_publ_section_title
;
 Homoleptic seven-coordinate Ti(0) and Zr(0) through a new stabilization
 mode.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              8989
_journal_page_last               8997
_journal_paper_doi               10.1039/d6sc00226a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C112 H91 B2 F50 Ga4 N Ni'
_chemical_formula_weight         2760.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2mk8s8
_audit_creation_method
;FinalCif V149 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-05-20 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.420(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5457(14)
_cell_length_b                   24.970(2)
_cell_length_c                   24.6272(19)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3345
_cell_measurement_theta_min      2.4795
_cell_volume                     11404.2(15)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.16/2021-10-23 and APEX4 2022.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Mercury (Macrae, 2008), PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2015), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.5
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-angle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            309258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         1.829
_diffrn_source                   'IMS microsource'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker, 2016)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             5528
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1865
_refine_ls_number_reflns         23351
_refine_ls_number_restraints     1450
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+32.6229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18002
_reflns_number_total             23351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00226a2.cif
_cod_data_source_block           mo_SteJo46_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576879--1576881.cif.'
_cod_original_cell_volume        11404.4(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576880
_shelx_shelxl_version_number     2019/1
_diffrn_measurement_ambient_temperature_make 'Oxford Cryostream'
_shelx_res_checksum              72616