[4-(2-Aminoethyl)morpholine-κ<sup>2</sup><i>N</i>,<i>N</i>']di-bromidocadmium(II): synthesis, crystal structure and Hirshfeld surface analysis.
Chidambaranathan, B.; Sivaraj, S.; Vijayamathubalan, P.; Abraham Rajasekar, S.; Selvakumar, S.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 271–276; doi:10.1107/S2056989024000963

data_2023024
_publ_section_title
;
 [4-(2-Aminoethyl)morpholine-&#x3ba;<sup>2</sup><i>N</i>,<i>N</i>']di-bromidocadmium(II):
 synthesis, crystal structure and Hirshfeld surface analysis.
;
_journal_coeditor_code           JQ2033
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              271
_journal_page_last               276
_journal_paper_doi               10.1107/S2056989024000963
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cd Br2 (C6 H14 N2 O)]'
_chemical_formula_moiety         'C6 H14 Br2 Cd N2 O'
_chemical_formula_sum            'C6 H14 Br2 Cd N2 O'
_chemical_formula_weight         402.41
_chemical_name_systematic
;
[4-(2-Aminoethyl)morpholine-\k^2^<i>N</i>,<i>N</i>']dibromidocadmium(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                77.7040(10)
_cell_angle_beta                 80.0790(10)
_cell_angle_gamma                72.3710(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1291(2)
_cell_length_b                   7.1662(2)
_cell_length_c                   11.0151(3)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      3.02
_cell_volume                     520.49(3)
_computing_cell_refinement
;
APEX4/SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX4 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP3 (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b), WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13169
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.659
_diffrn_reflns_theta_min         3.378
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    9.733
_exptl_absorpt_correction_T_max  0.2594
_exptl_absorpt_correction_T_min  0.1397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.568
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.694
_refine_ls_extinction_coef       0.0211(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1969
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0374P)^2^+0.2615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                1902
_reflns_number_total             1969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2033sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023024.cif.'
_cod_database_code               2023024
_cod_database_fobs_code          2023024
_shelx_estimated_absorpt_t_min   0.137
_shelx_estimated_absorpt_t_max   0.403
_shelx_hkl_checksum              4133
_shelx_res_checksum              42287