Synthesis and characterization of a range of antimony(I/III) <i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinate complexes
Al-Dabbagh, Areej; Guo, Zhifang; Junk, Peter; Wang, Jun; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S2053229621008512

data_2022431
_publ_section_title
;
 Synthesis and characterization of a range of antimony(I/III)
 <i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinate complexes
;
_journal_coeditor_code           EP3019
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621008512
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sb2 (C25 H35 N2)2], 7C4 H8 O'
_chemical_formula_moiety         'C50 H70 N4 Sb2, 7(C4 H8 O)'
_chemical_formula_sum            'C78 H126 N4 O7 Sb2'
_chemical_formula_weight         1475.32
_chemical_name_systematic
'Bis[\m-<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinato]diantimony(I)(2 <i>Sb</i>---<i>Sb</i>) tetrahydrofuran heptasolvate'
_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
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.243(4)
_cell_length_b                   18.997(4)
_cell_length_c                   21.743(4)
_cell_measurement_reflns_used    17952
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31
_cell_measurement_theta_min      1
_cell_volume                     7704(3)
_computing_cell_refinement
;
XDS (Kabsch, 1993)
;
_computing_data_collection
;
XDS (Kabsch, 1993)
;
_computing_data_reduction
;
XDS (Kabsch, 1993)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21388
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.830
_diffrn_reflns_theta_min         1.092
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.8
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(XDS; Kabsch, 1993)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.591
_refine_diff_density_min         -3.730
_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         21388
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0914
_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^)+(0.0266P)^2^+120.4927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.2713
_reflns_number_gt                17952
_reflns_number_total             21388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ep3019sup1.cif
_cod_data_source_block           1
_cod_database_code               2022431
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              23900
_shelx_res_checksum              43900
_cod_database_fobs_code 2022431