Crystal structure and Hirshfeld surface analysis of the elusive trichlorobis(diethyl ether)oxomolybdenum(V)
Shaw, Thomas E.; LeMagueres, Pierre; Sattelberger, Alfred P.; Jurca, Titel; Acta Crystallographica Section C 76 (2020) 947–951; doi:10.1107/S2053229620011626

data_2022272
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of the elusive
 trichlorobis(diethyl ether)oxomolybdenum(V)
;
_journal_coeditor_code           EF3009
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              947
_journal_page_last               951
_journal_paper_doi               10.1107/S2053229620011626
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Mo Cl3 O (C4 H10 O1)2]'
_chemical_formula_moiety         'C8 H20 Cl3 Mo O3'
_chemical_formula_sum            'C8 H20 Cl3 Mo O3'
_chemical_formula_weight         366.53
_chemical_name_systematic
;
Trichloridobis(diethyl ether)oxidomolybdenum(V)
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.3-alpha
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6186(7)
_cell_length_b                   12.2500(10)
_cell_length_c                   13.5681(11)
_cell_measurement_reflns_used    3727
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.4900
_cell_measurement_theta_min      2.2340
_cell_volume                     1432.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2020)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku Oxford Diffraction, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015b)
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SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
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_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   gaussian
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;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2020)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       block
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_refine_diff_density_max         0.530
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;
Flack <i>x</i> determined using 1123 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       0.0042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
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_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0362
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_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^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0692
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.474
_shelx_estimated_absorpt_t_max   0.800
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_cod_database_fobs_code 2022272