Bis[μ-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-olato]-κ^8^<i>N</i>^2^,<i>O</i>:<i>O</i>,<i>N</i>^2'^-bis[(acetato-κ^2^<i>O</i>,<i>O</i>')nickel(II)]
Yun Gong; Wang Tang; Wen-Bin Hou; Zhong-Yong Zha; Chang-Wen Hu; Acta Crystallographica Section E 62 (2006) m1827–m1829; doi:10.1107/S1600536806026584

data_2209894
_publ_section_title
Bis[\m-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-olato]-\k^8^<i>N</i>^2^,<i>O</i>:<i>O</i>,<i>N</i>^2'^-bis[(acetato-\k^2^<i>O</i>,<i>O</i>')nickel(II)]
_journal_coeditor_code           HY2009
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1827
_journal_page_last               m1829
_journal_paper_doi               10.1107/S1600536806026584
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni2 (C13 H11 F2 N6 O)2 (C2 H3 O2)2]'
_chemical_formula_moiety         'C30 H28 F4 N12 Ni2 O6'
_chemical_formula_sum            'C30 H28 F4 N12 Ni2 O6'
_chemical_formula_weight         846.06
_chemical_name_systematic
;
Bis{\m-[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-
2-olato}-\k^8^N^2^,O:O,N^2'^-bis[(acetato-\k^2^O,O')nickel(II)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.617(2)
_cell_length_b                   13.883(2)
_cell_length_c                   17.501(3)
_cell_measurement_reflns_used    2925
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.33
_cell_volume                     3308.5(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART area-detector'
_diffrn_measurement_method       '\f and \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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16325
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0325P)^2^+4.3678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                2011
_reflns_number_total             2925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2009.cif
_cod_data_source_block           I
_cod_original_cell_volume        3308.4(9)
_cod_database_code               2209894
_cod_database_fobs_code          2209894