<i>trans</i>-Bis(<i>N</i>-ethylethane-1,2-diamine)dinitronickel(II)
Inamur Rahaman Laskar; Golam Mostafa; Debasis Das; Ken-ichi Okamoto; N. Ray Chaudhuri; Acta Crystallographica Section C 55 (1999) 1994–1995; doi:10.1107/S0108270199011063

data_2009251
_publ_section_title
;
 <i>trans</i>-Bis(<i>N</i>-ethylethane-1,2-diamine)dinitronickel(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1994
_journal_page_last               1995
_journal_paper_doi               10.1107/S0108270199011063
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni(NO2 )2 (C4 H12 N2)2]'
_chemical_formula_moiety         'C8 H24 N6 Ni O4'
_chemical_formula_structural     'C8 H24 N6 Ni O4'
_chemical_formula_sum            'C8 H24 N6 Ni O4'
_chemical_formula_weight         327.02
_chemical_name_systematic
;
trans-dinitro bis(N-ethyl ethane-1,2-diamine)nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.76(3)
_cell_angle_beta                 111.03(2)
_cell_angle_gamma                73.74(2)
_cell_formula_units_Z            1
_cell_length_a                   6.952(2)
_cell_length_b                   8.909(3)
_cell_length_c                   6.531(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     362.4(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection
;
Rigaku/AFC Diffractometer Control Software (Molecular Structure Corporation,
1995)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'TEXSAN and PLATON (Spek, 1998)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1800
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0.12
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\s scans (North et al., 1968)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             174.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1555
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/esd_mean        0.0130
_refine_ls_shift/su_max          0.0490
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0393
_reflns_number_gt                1555
_reflns_number_total             1663
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            de1116.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00063|Fo|^2^]' 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) + 0.00063|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009251