Bis(μ-acetylacetonato-κ^2^<i>O</i>:<i>O</i>')bis[(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')aquanickel(II)] hemihydrate
Tahir, Asif A.; Hamid, Mazhar; Zeller, Matthias; Mazhar, Muhammad; Hunter, Allen D.; Acta Crystallographica Section E 63 (2007) m272–m274; doi:10.1107/S1600536806054080

data_2211908
_publ_section_title
;Bis(\m-acetylacetonato-\k^2^<i>O</i>:<i>O</i>')bis[(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')aquanickel(II)]
 hemihydrate
;
_journal_coeditor_code           NG2174
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m272
_journal_page_last               m274
_journal_paper_doi               10.1107/S1600536806054080
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni2 (C5 H7 O2)4 (H2 O)2], 0.5H2 O'
_chemical_formula_moiety         'C20 H32 Ni2 O10, H2 O'
_chemical_formula_sum            'C20 H34 Ni2 O11'
_chemical_formula_weight         567.89
_chemical_name_systematic
;Bis(\m-acetylacetonato-\k^2^O:O')bis[aqua(acetylacetonato-\k^2^O,O')nickel(II)]
hemihydrate
;
_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                 98.0420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6463(6)
_cell_length_b                   17.1089(7)
_cell_length_c                   10.1294(4)
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.59
_cell_volume                     2513.28(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12866
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192.0
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6087
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+1.731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                5432
_reflns_number_total             6087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2174.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211908
_cod_database_fobs_code          2211908