Tetraaquabis[2-(3-benzoylphenyl)propanoato-κ<i>O</i>]nickel(II) monohydrate
Zhu-Yan Zhang; Nan Yu; Xiao-Xi Guo; Jiao Pu; Jian-Ping Sun; Acta Crystallographica Section E 63 (2007) m2883–m2883; doi:10.1107/S1600536807052762

data_2216584
_publ_section_title
;
 Tetraaquabis[2-(3-benzoylphenyl)propanoato-\k<i>O</i>]nickel(II)
 monohydrate
;
_journal_coeditor_code           IM2040
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2883
_journal_page_last               m2883
_journal_paper_doi               10.1107/S1600536807052762
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C16 H13 O3)2 (H2 O)4] , H2 O'
_chemical_formula_moiety         'C32 H34 Ni O10 , H2 O'
_chemical_formula_sum            'C32 H36 Ni O11'
_chemical_formula_weight         655.32
_chemical_name_systematic
;
Tetraaquabis[2-(3-benzoylphenyl)propanoato-\k<i>O</i>]nickel(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.05(3)
_cell_angle_beta                 99.78(3)
_cell_angle_gamma                108.90(3)
_cell_formula_units_Z            2
_cell_length_a                   8.559(2)
_cell_length_b                   8.851(2)
_cell_length_c                   21.875(4)
_cell_measurement_reflns_used    7166
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.24
_cell_volume                     1537.7(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15351
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_correction_T_min  0.7988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1071
_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^)+(0.0853P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                4192
_reflns_number_total             7032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2040.cif
_cod_data_source_block           I
_cod_original_cell_volume        1537.7(6)
_cod_database_code               2216584
_cod_database_fobs_code          2216584