Synthesis, crystal structure and Hirshfeld surface analysis of bis-[4-(2-amino-eth-yl)morpholine-κ<sup>2</sup> <i>N</i>,<i>N</i>']di-aqua-nickel(II) dichloride.
Chidambaranathan, Balasubramanian; Sivaraj, Settu; Vijayamathubalan, Pandy; Selvakumar, Shanmugam; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 226–230; doi:10.1107/S2056989023001470

data_2022832
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 bis-[4-(2-amino-eth-yl)morpholine-&#x3ba;<sup>2</sup>
 <i>N</i>,<i>N</i>']di-aqua-nickel(II) dichloride.
;
_journal_coeditor_code           XI2027
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              226
_journal_page_last               230
_journal_paper_doi               10.1107/S2056989023001470
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Ni (C6 H14 N2 O)2 (H2 O)2] Cl2'
_chemical_formula_moiety         'C12 H32 N4 Ni O4 2+, 2(Cl -)'
_chemical_formula_sum            'C12 H32 Cl2 N4 Ni O4'
_chemical_formula_weight         426.02
_chemical_name_systematic
;
Bis[4-(2-aminoethyl)morpholine-\k^2^<i>N</i>,<i>N</i>']diaquanickel(II)
dichloride
;
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.4150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6495(4)
_cell_length_b                   8.6593(4)
_cell_length_c                   13.1882(6)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      70.09
_cell_measurement_theta_min      6.20
_cell_volume                     942.50(8)
_computing_cell_refinement
;
APEX3/SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2016)
;
_computing_molecular_graphics    'PLATON (Spek, 2020)'
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15220
_diffrn_reflns_theta_full        65.991
_diffrn_reflns_theta_max         65.991
_diffrn_reflns_theta_min         6.204
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  0.6219
_exptl_absorpt_correction_T_min  0.4527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.385
_refine_ls_extinction_coef       0.0076(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1632
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0874P)^2^+1.7374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                1564
_reflns_number_total             1632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xi2027sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022832.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022832
_cod_database_fobs_code          2022832
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.678
_shelx_hkl_checksum              38285
_shelx_res_checksum              4631