<i>trans</i>-Diaquabis(<small>DL</small>-valinato-κ^2^<i>N</i>,<i>O</i>)nickel(II)
Messai, Amel; Benali-Cherif, Rim; Jeanneau, Erwann; Benali-Cherif, Nourredine; Acta Crystallographica Section E 67 (2011) m1204–; doi:10.1107/S1600536811031072

data_2231465
_publ_section_title
;
 <i>trans</i>-Diaquabis(<small>DL</small>-valinato-\k^2^<i>N</i>,<i>O</i>)nickel(II)
;
_journal_coeditor_code           DS2128
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1204
_journal_paper_doi               10.1107/S1600536811031072
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C5 H9 N O2)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H22 N2 Ni O6'
_chemical_formula_sum            'C10 H22 N2 Ni O6'
_chemical_formula_weight         325.01
_chemical_name_systematic
;
<i>trans</i>-Diaquabis(DL-valinato-\k^2^<i>N</i>,<i>O</i>)nickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.442(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8881(2)
_cell_length_b                   5.8701(3)
_cell_length_c                   10.0789(2)
_cell_measurement_reflns_used    1960
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.3
_cell_volume                     1472.44(8)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Mach3 KappaCCD'
_diffrn_measurement_method       '\f  and \w'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2024
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.27
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Placket
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.480
_refine_diff_density_min         -1.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0531
_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^)+(0.1031P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                1053
_reflns_number_total             1960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2128.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231465
_cod_database_fobs_code          2231465