<i>trans</i>-Bis(ethylenediamine)bis{2-[<i>N</i>-(2-hydroxyethyl)oxamoylamino]benzoato}nickel(II)
Yu, Jun; Acta Crystallographica Section E 66 (2010) m1140–; doi:10.1107/S1600536810032848

data_2227984
_publ_section_title
;
 <i>trans</i>-Bis(ethylenediamine)bis{2-[<i>N</i>-(2-hydroxyethyl)oxamoylamino]benzoato}nickel(II)
;
_journal_coeditor_code           SI2287
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1140
_journal_paper_doi               10.1107/S1600536810032848
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C11 H11 N2 O5)2 (C2 H8 N2)2]'
_chemical_formula_moiety         'C26 H38 N8 Ni O10'
_chemical_formula_sum            'C26 H38 N8 Ni O10'
_chemical_formula_weight         681.35
_chemical_name_systematic
;
<i>trans</i>-Bis(ethylenediamine)bis{2-[<i>N</i>-(2-
hydroxyethyl)oxamoylamino]benzoato}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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.589(3)
_cell_angle_beta                 95.720(3)
_cell_angle_gamma                103.788(3)
_cell_formula_units_Z            1
_cell_length_a                   8.266(2)
_cell_length_b                   10.122(3)
_cell_length_c                   10.260(3)
_cell_measurement_reflns_used    2252
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.008
_cell_measurement_theta_min      2.576
_cell_volume                     770.2(4)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4112
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.8449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.1720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                2385
_reflns_number_total             2735
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2287.cif
_cod_data_source_block           I
_cod_original_cell_volume        770.1(4)
_cod_database_code               2227984
_cod_database_fobs_code          2227984