<i>trans</i>-Diaquabis(<i>N</i>,<i>N</i>'-dimethylethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) dichloride dihydrate
Lawrence E. Moore Jr; Richard E. Norman; Acta Crystallographica Section E 62 (2006) m2342–m2344; doi:10.1107/S1600536806033782

data_2210132
_publ_section_title
;<i>trans</i>-Diaquabis(<i>N</i>,<i>N</i>'-dimethylethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 dichloride dihydrate
;
_journal_coeditor_code           BV2027
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2342
_journal_page_last               m2344
_journal_paper_doi               10.1107/S1600536806033782
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C4 H12 N2)2 (H2 O)2] Cl2, 2H2 O'
_chemical_formula_moiety         'C8 H28 N4 Ni O2 2+, 2Cl -, 2H2 O'
_chemical_formula_sum            'C8 H32 Cl2 N4 Ni O4'
_chemical_formula_weight         377.97
_chemical_name_systematic
;
trans-Diaquabis(N,N'-dimethylethane-1,2-diamine-\k^2^N,N')nickel(II)
dichloride dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.703(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7402(15)
_cell_length_b                   12.788(3)
_cell_length_c                   9.011(2)
_cell_measurement_reflns_used    2530
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.8
_cell_measurement_theta_min      2.5
_cell_volume                     899.7(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PROGRAM? (Reference?)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement
'TEXSAN for Windows (Molecular Structure Corporation, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device
'Nonius KappaCCD (with an Oxford Cryosystem Cryostream coller)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13820
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.79
_diffrn_reflns_theta_max         30.8
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       'plate fragment'
_exptl_crystal_F_000             404.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.420
_refine_ls_extinction_coef       0.0000015(3)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   0.9547
_refine_ls_goodness_of_fit_ref   1.0073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1978
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0809
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                1978
_reflns_number_total             2774
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            bv2027.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210132
_cod_database_fobs_code          2210132