Synthesis, crystal structure and Hirshfeld surface analysis of di-acetato-bis-[4-(2-amino-eth-yl)morpholine]cadmium tetra-hydrate.
Chidambaranathan, B.; Sivaraj, S.; Vijayamathubalan, P.; Selvakumar, S.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1049–1054; doi:10.1107/S2056989023008782

data_2022916
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 di-acetato-bis-[4-(2-amino-eth-yl)morpholine]cadmium tetra-hydrate.
;
_journal_coeditor_code           JQ2030
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1049
_journal_page_last               1054
_journal_paper_doi               10.1107/S2056989023008782
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Cd (C2 H3 O2)2 (C6 H14 N2 O)2], 4H2 O'
_chemical_formula_moiety         'C16 H34 Cd N4 O6, 4(H2 O)'
_chemical_formula_sum            'C16 H42 Cd N4 O10'
_chemical_formula_weight         562.93
_chemical_name_systematic
;
Diacetatobis[4-(2-aminoethyl)morpholine]cadmium tetrahydrate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                66.004(2)
_cell_angle_beta                 73.603(2)
_cell_angle_gamma                70.161(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8639(4)
_cell_length_b                   9.1035(5)
_cell_length_c                   9.2106(5)
_cell_measurement_reflns_used    8460
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.46
_cell_volume                     629.63(6)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker  APEXII'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19482
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.455
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.413
_refine_ls_extinction_coef       0.070(3)
_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   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0252P)^2^+0.0883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                3024
_reflns_number_total             3034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2030sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022916.cif.'
_cod_database_code               2022916
_cod_database_fobs_code          2022916
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.837
_shelx_hkl_checksum              66066
_shelx_res_checksum              38445