Bis[μ-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-olato-κ^4^<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)] methanol hemisolvate
Zhang, Feng; Hu, Fei-Long; Huang, Zhong-Jing; Zhuang, Ji-Chang; Zhuang, Yue; Acta Crystallographica Section E 66 (2010) m75–m76; doi:10.1107/S160053680905377X

data_2224673
_publ_section_title
;Bis[\m-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-olato-\k^4^<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)]
 methanol hemisolvate
;
_journal_coeditor_code           HY2245
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m75
_journal_page_last               m76
_journal_paper_doi               10.1107/S160053680905377X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Ni2 (C13 H11 F2 N6 O)2 (C2 H3 O2)2], 0.5C H4 O'
_chemical_formula_moiety         'C30 H28 F4 N12 Ni2 O6, 0.5(C H4 O)'
_chemical_formula_sum            'C30.5 H30 F4 N12 Ni2 O6.5'
_chemical_formula_weight         862.08
_chemical_name_systematic
;
Bis[\m-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-olato-
\k^4^<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)] methanol hemisolvate
;
_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           SHELXL-97
_cell_angle_alpha                65.2110(10)
_cell_angle_beta                 86.815(2)
_cell_angle_gamma                88.100(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3898(12)
_cell_length_b                   12.4447(14)
_cell_length_c                   14.0012(16)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.852
_cell_measurement_theta_min      2.459
_cell_volume                     1798.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9439
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.6932
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0580P)^2^+3.8657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                4649
_reflns_number_total             6256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2245.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C30.50 H30 F4 N12 Ni2 O6.50'
_cod_database_code               2224673
_cod_database_fobs_code          2224673