Bis[di(2-aminoethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'']nickel(II) Chloride Monohydrate, a Redetermination
Hynes, R. C.; Willis, C. J.; Vittal, J. J.; Acta Crystallographica Section C 52 (1996) 1879–1881; doi:10.1107/S0108270196005835

data_2005245
_publ_section_title
;
 Bis[di(2-aminoethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'']nickel(II)
 Chloride Monohydrate, a Redetermination
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1879
_journal_page_last               1881
_journal_paper_doi               10.1107/S0108270196005835
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C4 H13 N3)2] Cl2 , H2 O'
_chemical_formula_moiety         '(C8 H26 N6 Ni 2+), 2(Cl -), (H2 O)'
_chemical_formula_sum            'C8 H28 Cl2 N6 Ni O'
_chemical_formula_weight         353.97
_chemical_name_systematic
;
Bis[di(2-aminoethyl)amine]nickel(II) chloride monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 102.177(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.511(1)
_cell_length_b                   8.720(1)
_cell_length_c                   13.972(2)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.24
_cell_measurement_theta_min      12.51
_cell_volume                     1609.1(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q-2\q
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2955
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0.08
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.87643
_exptl_absorpt_correction_T_min  0.81089
_exptl_absorpt_correction_type   'SHEXTL Gaussian (Sheldrick, 1990b)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      1.48(5)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'irregular hexagonal plate'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment
'O-H, refxyz, others riding (SHELXL93 defaults, C-H 0.97, N-H 0.90, 0.91\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2236
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.411
_refine_ls_restrained_S_obs      1.509
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.4511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0833
_refine_ls_wR_factor_obs         0.0770
_reflns_number_observed          1834
_reflns_number_total             2236
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1177.cif
_cod_data_source_block           hynes1
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.4511P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.4511P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1609.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005245