<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: a redetermination at 90 K
Daniela M. M. Ide; Richard E. Norman; Acta Crystallographica Section E 63 (2007) m558–m560; doi:10.1107/S1600536807002140

data_2212096
_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: a redetermination at 90 K
;
_journal_coeditor_code           CI2265
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m558
_journal_page_last               m560
_journal_paper_doi               10.1107/S1600536807002140
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C4 H12 N2)2 (H2 O)2] Cl 2, 2H2 O'
_chemical_formula_moiety         'C8 H28 N4 Ni O2 2+, 2(Cl -), 2(H2 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                 107.787(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4277(10)
_cell_length_b                   13.003(2)
_cell_length_c                   9.548(2)
_cell_measurement_reflns_used    3572
_cell_measurement_temperature    90
_cell_measurement_theta_max      35.6
_cell_measurement_theta_min      2.5
_cell_volume                     878.1(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    'ORTEPII (Johnson, 1976)'
_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      90
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device
;
Nonius KappaCCD diffractometer with an Oxford Cryosystems Cryostream cooler
;
_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  0.02260
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14844
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        35.615
_diffrn_reflns_theta_max         35.62
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       Plate
_exptl_crystal_F_000             404.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.681
_refine_ls_extinction_coef       0.0000034(5)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.0260
_refine_ls_goodness_of_fit_ref   1.0467
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     90
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00106|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0975
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3323
_reflns_number_total             4003
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ci2265.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212096
_cod_database_fobs_code          2212096