Polycentric binding in complexes of trimethylamine-N-oxide with dihalogens
Zarechnaya, Olga M.; Anisimov, Aleksei A.; Belov, Eugenii Yu; Burakov, Nikolai I.; Kanibolotsky, Alexander L.; Mikhailov, Vasilii A.; RSC Advances 11 (2021) 6131–6145; doi:10.1039/D0RA08165E

data_7242225
_publ_section_title
;
 Polycentric binding in complexes of trimethylamine-N-oxide with
 dihalogens
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              6131
_journal_page_last               6145
_journal_paper_doi               10.1039/D0RA08165E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C3 H9 N O, Cl I'
_chemical_formula_sum            'C3 H9 Cl I N O'
_chemical_formula_weight         237.46
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-05-20 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.67
_cell_volume                     706.629(14)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX (Bruker, 2014)'
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'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2015)'
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_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17016
_diffrn_reflns_point_group_measured_fraction_full 0.988
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_exptl_crystal_colour            orange
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_exptl_crystal_description       prizm
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1187
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_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0140
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+0.6885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1182
_reflns_number_total             1187
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mix6
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