Bis(2,2',2''-nitrilotriacetamide-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')nickel(II) dinitrate tetrahydrate
Deng, Xiao-Hui; Nie, Qi-Jun; Zhu, Feng-Juan; Acta Crystallographica Section E 69 (2013) m89–; doi:10.1107/S160053681205177X

data_2237429
_publ_section_title
;
 Bis(2,2',2''-nitrilotriacetamide-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')nickel(II)
 dinitrate tetrahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m89
_journal_paper_doi               10.1107/S160053681205177X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C6 H12 N4 O3 )2] (N O3)2 , 4H2 O'
_chemical_formula_moiety         'C12 H24 N8 Ni O6 2+, 2(N O3 -), 4(H2 O)'
_chemical_formula_sum            'C12 H32 N10 Ni O16'
_chemical_formula_weight         631.17
_chemical_name_systematic
;
Bis(2,2',2''-nitrilotriacetamide-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')nickel(II)
dinitrate tetrahydrate
;
_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                91.180(14)
_cell_angle_beta                 96.215(14)
_cell_angle_gamma                111.136(14)
_cell_formula_units_Z            1
_cell_length_a                   8.557(7)
_cell_length_b                   9.212(8)
_cell_length_c                   9.367(8)
_cell_measurement_reflns_used    2322
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.38
_cell_volume                     683.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3732
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.7790
_exptl_absorpt_correction_T_min  0.7308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2352
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.3085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                2219
_reflns_number_total             2352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5668.cif
_cod_data_source_block           I
_cod_database_code               2237429
_cod_database_fobs_code          2237429