Crystal structures and Hirshfeld surface analyses of N,N-dimethylacetamide–1-(dimethyl-λ4-azanylidene)ethan-1-ol tribromide (1/1), N,N-dimethylacetamide–1-(dimethyl-λ4-azanylidene)ethan-1-ol dibromidoiodate (1/1) and N,N-dimethylacetamide–1-(dimethyl-λ4-azanylidene)ethan-1-ol dichloridoiodate (1/1)
Mammadova, Gunay Z.; Mertsalov, Dmitriy F.; Shchevnikov, Dmitriy M.; Grigoriev, Mikhail S.; Akkurt, Mehmet; Yıldırım, Sema Öztürk; Bhattarai, Ajaya; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023005509

data_2022809
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of
 N,N-dimethylacetamide--1-(dimethyl-\l4-azanylidene)ethan-1-ol tribromide
 (1/1), N,N-dimethylacetamide--1-(dimethyl-\l4-azanylidene)ethan-1-ol
 dibromidoiodate (1/1) and
 N,N-dimethylacetamide--1-(dimethyl-\l4-azanylidene)ethan-1-ol
 dichloridoiodate (1/1)
;
_journal_coeditor_code           YZ2034
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023005509
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C4 H9 N1 O1, C4 H10 N1 O1 +, Br3 -'
_chemical_formula_moiety         'C4 H9 N1 O1, C4 H10 N1 O1 +, Br3 -'
_chemical_formula_sum            'C8 H19 Br3 N2 O2'
_chemical_formula_weight         414.98
_chemical_name_systematic
'<i>N</i>,<i>N</i>-Dimethylacetamide--1-(dimethyl-\l^4^-azanylidene)ethan-1-ol tribromide (1/1)'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.703(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9009(4)
_cell_length_b                   10.3466(6)
_cell_length_c                   9.4948(5)
_cell_measurement_reflns_used    3187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.74
_cell_measurement_theta_min      2.99
_cell_volume                     739.42(7)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII area-detector'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.003
_diffrn_reflns_theta_min         4.472
_exptl_absorpt_coefficient_mu    8.171
_exptl_absorpt_correction_T_max  0.394
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       fragment
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0249P)^2^+0.0334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                2402
_reflns_number_total             3239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2034sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022809
_shelx_estimated_absorpt_t_min   0.244
_shelx_estimated_absorpt_t_max   0.394
_shelx_hkl_checksum              18231
_shelx_res_checksum              75188
_cod_database_fobs_code 2022809