Synthesis, crystal structure, stereochemical and Hirshfeld surface analysis of <i>trans</i>-di-aqua-bis-(1-phenyl-propane-1,2-di-amine-κ<sup>2</sup><i>N</i>,<i>N</i>')nickel(II) dichloride dihydrate.
Akila, Shanmugasundaram; Vidhyasagar, Thankakan; Thiruvalluvar, Aravazhi Amalan; Rajeswari, Krishnan; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 967–971; doi:10.1107/S2056989023008538

data_2312391
_publ_section_title
;
 Synthesis, crystal structure, stereochemical and Hirshfeld surface
 analysis of
 <i>trans</i>-di-aqua-bis-(1-phenyl-propane-1,2-di-amine-&#x3ba;<sup>2</sup><i>N</i>,<i>N</i>')nickel(II)
 dichloride dihydrate.
;
_journal_coeditor_code           WM5696
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              967
_journal_page_last               971
_journal_paper_doi               10.1107/S2056989023008538
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Ni(C9 H14 N2)2 (H2 O)2] Cl2, 2H2 O'
_chemical_formula_moiety         'C18 H32 N4 Ni O2 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C18 H36 Cl2 N4 Ni O4'
_chemical_formula_weight         502.12
_chemical_melting_point          497
_chemical_name_systematic
'<i>trans</i>-Diaquabis(1-phenylpropane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II) dichloride dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 91.589(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1130(7)
_cell_length_b                   7.3062(4)
_cell_length_c                   14.0441(8)
_cell_measurement_reflns_used    7663
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      3.14
_cell_volume                     1242.42(12)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest XRD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.040
_diffrn_reflns_theta_min         3.143
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.914
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/3 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0335P)^2^+2.3825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                2841
_reflns_number_total             3619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5696sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312391
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.814
_shelx_hkl_checksum              88261
_shelx_res_checksum              41025
_cod_database_fobs_code 2312391