Redetermination of aqua(dihydrogen ethylenediaminetetraacetato-κ^5^<i>O</i>,<i>O</i>',<i>N</i>,<i>N</i>',<i>O</i>'')nickel(II)
Kočanová, Ivana; Kuchár, Juraj; Dankovičová, Vladimíra; Černák, Juraj; Acta Crystallographica Section E 66 (2010) m196–m197; doi:10.1107/S1600536810002011

data_2225101
_publ_section_title
;Redetermination of aqua(dihydrogen
 ethylenediaminetetraacetato-\k^5^<i>O</i>,<i>O</i>',<i>N</i>,<i>N</i>',<i>O</i>'')nickel(II)
;
_journal_coeditor_code           RZ2407
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m196
_journal_page_last               m197
_journal_paper_doi               10.1107/S1600536810002011
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (C10 H14 N2 O8) (H2 O)]'
_chemical_formula_moiety         'C10 H16 N2 Ni O9'
_chemical_formula_sum            'C10 H16 N2 Ni O9'
_chemical_formula_weight         366.96
_chemical_name_systematic
;
aqua(dihydrogen ethylenediaminetetraacetato-
\k^5^<i>O</i>,<i>O</i>',<i>N</i>,<i>N</i>',<i>O</i>'')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6786(2)
_cell_length_b                   6.93580(10)
_cell_length_c                   16.6343(2)
_cell_measurement_reflns_used    23028
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.6503
_cell_measurement_theta_min      2.9296
_cell_volume                     1347.12(3)
_computing_cell_refinement
;
<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    '<i>DIAMOND</i> (Crystal Impact, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a
Sapphire2 (large Be window) detector
;
_diffrn_measurement_method       '\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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43864
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[Clark & Reid (1995) in <i>CrysAlis Pro</i> (Oxford Diffraction,
2009)]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3543
_exptl_crystal_size_mid          0.3056
_exptl_crystal_size_min          0.1520
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0343P)^2^+0.1019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                2534
_reflns_number_total             2935
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2407.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225101
_cod_database_fobs_code          2225101