<i>trans</i>-Diaquabis(<i>N</i>,<i>N</i>,<i>N</i>'-trimethylethylenediamine)nickel(II) dichloride
Miecznikowski, John R.; Jasinski, Jerry P.; Flaherty, Nicole F.; Mircovich, Emma E.; Smolinsky, Allison N.; Bertolotti, Natalia R.; IUCrData 5 (2020) x201182–; doi:10.1107/S2414314620011827

data_1559018
_publ_section_title
;
 <i>trans</i>-Diaquabis(<i>N</i>,<i>N</i>,<i>N</i>'-trimethylethylenediamine)nickel(II)
 dichloride
;
_journal_coeditor_code           WM4136
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x201182
_journal_paper_doi               10.1107/S2414314620011827
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Ni (C5 H12 N2)2 (H2 O)2] Cl2'
_chemical_formula_moiety         'C10 H32 N4 Ni O2 2+, 2(Cl -)'
_chemical_formula_sum            'C10 H32 Cl2 N4 Ni O2'
_chemical_formula_weight         370.00
_chemical_name_systematic
'<i>trans</i>-Diaquabis(<i>N</i>,<i>N</i>,<i>N</i>'-trimethylethylenediamine)nickel(II) dichloride'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.7168(8)
_cell_length_b                   16.6156(5)
_cell_length_c                   8.3805(3)
_cell_measurement_reflns_used    1975
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6500
_cell_measurement_theta_min      4.4640
_cell_volume                     3441.7(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Gemini Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3481
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.596
_diffrn_reflns_theta_min         3.678
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.277
_refine_ls_abs_structure_details
;
Classical Flack method (Flack, 1983) preferred over Parsons because s.u.
lower
;
_refine_ls_abs_structure_Flack   0.011(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1940
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                1866
_reflns_number_total             1940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4136sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3441.75(19)
_cod_database_code               1559018
_cod_database_fobs_code          1559018
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.846
_shelx_hkl_checksum              78855
_shelx_res_checksum              4910