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_2022432
_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          '[Sb (C25 H35 N2)2 Cl]'
_chemical_formula_moiety         'C50 H70 Cl N4 Sb'
_chemical_formula_sum            'C50 H70 Cl N4 Sb'
_chemical_formula_weight         884.30
_chemical_name_systematic
Bis[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)formamidinato]chloridoantimony(III)
_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_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   18.443(4)
_cell_length_b                   20.455(4)
_cell_length_c                   12.817(3)
_cell_measurement_reflns_used    7706
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4794.3(18)
_computing_cell_refinement
;
XDS (Kabsch, 1993)
;
_computing_data_collection
;
XDS (Kabsch, 1993)
;
_computing_data_reduction
;
XDS (Kabsch, 1993)
;
_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>, 2009) and
X-SEED (Barbour, 2001)
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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_computing_structure_refinement
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
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_computing_structure_solution
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SHELXT2014 (Sheldrick, 2015<i>a</i>)
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_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            58107
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_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.113
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
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;
(XDS; Kabsch, 1993)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_F_000             1864
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
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_refine_ls_goodness_of_fit_ref   1.076
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0340P)^2^+4.7594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                7706
_reflns_number_total             8002
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2
_cod_original_cell_volume        4794.3(17)
_cod_database_code               2022432
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              21090
_shelx_res_checksum              61257
_cod_database_fobs_code 2022432