Diaquabis[<i>N</i>-(2-fluorobenzyl)-<i>N</i>-nitrosohydroxylaminato-κ^2^<i>O</i>,<i>O</i>']nickel(II)
Kovalchukova, Olga; Bostanabad, Ali Sheikh; Stash, Adam; Strashnova, Svetlana; Zyuzin, Igor; Acta Crystallographica Section E 70 (2014) m98–m99; doi:10.1107/S1600536814002876

data_2239373
_publ_section_title
;
 Diaquabis[<i>N</i>-(2-fluorobenzyl)-<i>N</i>-nitrosohydroxylaminato-\k^2^<i>O</i>,<i>O</i>']nickel(II)
;
_journal_coeditor_code           BV2230
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m98
_journal_page_last               m99
_journal_paper_doi               10.1107/S1600536814002876
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (C7 H6 F N2 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H16 F2 N4 Ni O6'
_chemical_formula_sum            'C14 H16 F2 N4 Ni O6'
_chemical_formula_weight         433.02
_chemical_name_systematic
Diaquabis[<i>N</i>-(2-fluorobenzyl)-<i>N</i>-nitrosohydroxylaminato-\k^2^<i>O</i>,<i>O</i>']nickel(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 91.65(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.411(3)
_cell_length_b                   7.2350(10)
_cell_length_c                   7.6040(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.9
_cell_volume                     847.5(2)
_computing_cell_refinement       'CAD4/PC (Enraf--Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf--Nonius, 1993)'
_computing_data_reduction        'CAD4/PC (Enraf--Nonius, 1993)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'<i>CIFTAB97</i> and SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  \b-filter
_diffrn_radiation_source         'fine-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1703
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.468
_diffrn_reflns_theta_min         2.644
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.8090
_exptl_absorpt_correction_T_min  0.4270
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1571
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0471P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                1181
_reflns_number_total             1571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2230sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        847.5(3)
_cod_database_code               2239373
_cod_database_fobs_code          2239373