{μ-<i>trans</i>-<i>N</i>,<i>N</i>'-Bis[2-(2-hydroxyethylamino)ethyl]oxamidato(2{-})}bis[picratonickel(II)]
Tian, Chunliang; Acta Crystallographica Section E 66 (2010) m71–; doi:10.1107/S1600536809052933

data_2224760
_publ_section_title
{\m-<i>trans</i>-<i>N</i>,<i>N</i>'-Bis[2-(2-hydroxyethylamino)ethyl]oxamidato(2{-})}bis[picratonickel(II)]
_journal_coeditor_code           SI2223
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m71
_journal_paper_doi               10.1107/S1600536809052933
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni2 (C6 H2 N3 O7)2 (C10 H20 N4 O4)]'
_chemical_formula_moiety         'C22 H24 N10 Ni2 O18'
_chemical_formula_sum            'C22 H24 N10 Ni2 O18'
_chemical_formula_weight         833.93
_chemical_name_systematic
;
{\m-<i>trans</i>-<i>N</i>,<i>N</i>'-Bis[2-(2-
hydroxyethylamino)ethyl]oxamidato(2-)}bis[picratonickel(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.00(3)
_cell_angle_beta                 99.00(3)
_cell_angle_gamma                94.36(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7893(16)
_cell_length_b                   8.1405(16)
_cell_length_c                   12.417(3)
_cell_measurement_reflns_used    1927
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.299
_cell_measurement_theta_min      2.540
_cell_volume                     766.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4040
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.8785
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+0.7682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                2233
_reflns_number_total             2703
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2223.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 
;
_cod_database_code               2224760
_cod_database_fobs_code          2224760