Electrochemical synthesis and a redetermination of Ni(acac)~2~(H~2~O)~2~·H~2~O
Zhou, Xing-Fu; Han, Ai-Jie; Chu, Dao-Bao; Huang, Zi-Xiang; Acta Crystallographica Section E 57 (2001) m506–m508; doi:10.1107/S1600536801016208

data_2200602
_publ_section_title
;
 Electrochemical synthesis and a redetermination of
 Ni(acac)~2~(H~2~O)~2~&#x00B7;H~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m506
_journal_page_last               m508
_journal_paper_doi               10.1107/S1600536801016208
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C5 H7 O2)2 (H2 O)2)], H2 O'
_chemical_formula_moiety         'C10 H20 Ni O7'
_chemical_formula_sum            'C10 H20 Ni O7'
_chemical_formula_weight         310.97
_chemical_name_systematic
;
bis(acetylacetonato)diaquanickel(II) monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.17(3)
_cell_angle_beta                 84.50(3)
_cell_angle_gamma                89.74(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5572(15)
_cell_length_b                   9.0637(18)
_cell_length_c                   10.997(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      15.4
_cell_volume                     721.2(3)
_computing_cell_refinement       'AFC-5R Diffractometer Control Software'
_computing_data_collection
'AFC-5R Diffractometer Control Software (Rigaku, 1988)'
_computing_data_reduction
'MolEN/VAX in CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .939
_diffrn_measured_fraction_theta_max .939
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0357
_diffrn_reflns_av_sigmaI/netI    .0172
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3104
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  .664
_exptl_absorpt_correction_T_min  .462
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue_green
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .30
_refine_diff_density_max         .668
_refine_diff_density_min         -.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          .0439
_refine_ls_R_factor_gt           .0402
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0803P)^2^+0.2124P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1111
_reflns_number_gt                2459
_reflns_number_total             2659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6067.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-05
;
_cod_original_cell_volume        721.2(2)
_cod_database_code               2200602