Bis{2-[(3-aminopropyl)iminomethyl]-4,6-dinitrophenolato-<i>O</i>,<i>N</i>,<i>N</i>'}nickel(II)
Tahir, M. N.; Ülkü, D.; Nazir, H.; Atakol, O.; Acta Crystallographica Section C 53 (1997) 181–183; doi:10.1107/S0108270196012966

data_2005915
_publ_section_title
Bis{2-[(3-aminopropyl)iminomethyl]-4,6-dinitrophenolato-<i>O</i>,<i>N</i>,<i>N</i>'}nickel(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              181
_journal_page_last               183
_journal_paper_doi               10.1107/S0108270196012966
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ni (C10 H11 N4 O5)2]'
_chemical_formula_moiety         'C20 H22 N8 Ni O10'
_chemical_formula_sum            'C20 H22 N8 Ni O10'
_chemical_formula_weight         593.156
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                91.64(2)
_cell_angle_beta                 102.62(1)
_cell_angle_gamma                112.09(2)
_cell_formula_units_Z            2
_cell_length_a                   9.144(1)
_cell_length_b                   11.087(2)
_cell_length_c                   13.241(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.08
_cell_measurement_theta_min      8.45
_cell_volume                     1204.6(3)
_computing_data_collection       'CAD4-Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'Simpel MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4229
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        -0.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2916
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
w = 4F^2^/[\s(I)^2^ + (p.F^2^)^2^],
if F^2^ < cutoff \\times [\s(I)^2^ + (p.F^2^)^2^]^1/2^
then the reflection is omitted (p = 0.04, cutoff = 3.0).
;
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2980
_reflns_number_total             4027
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1107.cif
_cod_data_source_block           ohdinitro
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

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 
;
_cod_original_cell_volume        1204.6(4)
_cod_database_code               2005915