<i>trans</i>-Diaquabis(<small>L</small>-phenylalaninato-κ^2^<i>N</i>,<i>O</i>)nickel(II)
Ghorbanloo, Massomeh; Shahbakhsh, Nahid; Choquesillo-Lazarte, Duane; Acta Crystallographica Section E 68 (2012) m446–; doi:10.1107/S160053681201080X

data_2234108
_publ_section_title
;
 <i>trans</i>-Diaquabis(<small>L</small>-phenylalaninato-\k^2^<i>N</i>,<i>O</i>)nickel(II)
;
_journal_coeditor_code           BR2191
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m446
_journal_paper_doi               10.1107/S160053681201080X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C9 H10 N1 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H24 N2 Ni O6'
_chemical_formula_sum            'C18 H24 N2 Ni O6'
_chemical_formula_weight         423.10
_chemical_name_systematic
;
<i>trans</i>-Diaquabis(<i>L</i>-phenylalaninato-
\k^2^<i>N</i>,<i>O</i>)nickel(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 105.9950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8272(5)
_cell_length_b                   32.617(4)
_cell_length_c                   6.0585(7)
_cell_measurement_reflns_used    7357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.834
_cell_measurement_theta_min      2.498
_cell_volume                     916.97(18)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8826
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.217
_refine_ls_abs_structure_details 'Flack (1983), 1567 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.003(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0344P)^2^+0.0026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                3157
_reflns_number_total             3214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2191.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2234108
_cod_database_fobs_code          2234108