A benzene-rich pseudopolymorph of bis[μ-1,3-bis(pentafluorophenyl)propane-1,3-dionato]-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis{aqua[1,3-bis(pentafluorophenyl)propane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']nickel(II)} benzene tetrasolvate
Hori, Akiko; Mizutani, Masaya; Acta Crystallographica Section C 65 (2009) m415–m417; doi:10.1107/S0108270109037184

data_2017371
_publ_section_title
;A benzene-rich pseudopolymorph of
 bis[\m-1,3-bis(pentafluorophenyl)propane-1,3-dionato]-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis{aqua[1,3-bis(pentafluorophenyl)propane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>']nickel(II)}
 benzene tetrasolvate
;
_journal_coeditor_code           BG3106
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m415
_journal_page_last               m417
_journal_paper_doi               10.1107/S0108270109037184
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni2 (C15 H F10 O2)4 (H2 O)2], 4C6 H6'
_chemical_formula_moiety         'C60 H8 F40 Ni2 O10, 4C6 H6'
_chemical_formula_sum            'C84 H32 F40 Ni2 O10'
_chemical_formula_weight         2078.48
_chemical_name_systematic
;
bis[\m-1,3-bis(pentafluorophenyl)propane-1,3-dionato]-
\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-
bis{aqua[1,3-bis(pentafluorophenyl)propane-1,3-dionato-
\k^2^<i>O</i>,<i>O</i>']nickel(II)} benzene tetrasolvate
;
_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
_cell_angle_alpha                82.9800(10)
_cell_angle_beta                 73.4110(10)
_cell_angle_gamma                74.5360(10)
_cell_formula_units_Z            1
_cell_length_a                   12.0236(13)
_cell_length_b                   12.4384(14)
_cell_length_c                   14.0058(15)
_cell_measurement_reflns_used    7845
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.22
_cell_volume                     1932.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21369
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9091
_exptl_absorpt_correction_T_min  0.8549
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0419P)^2^+0.9180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                6817
_reflns_number_total             8387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3106.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2017371
_cod_database_fobs_code          2017371