Crystal structure of trans-diethanol-bis(hexafluoroacetylacetonato)- nickel(II) 4,4,5,5-tetramethyl-2-(thiophenal-2-yl)imidazoline-1-oxyl- 3-oxide solvate, Ni(C~2~H~5~OH)~2~[C~3~HO~2~(CF~3~)~2~]~2~ · C~7~H~15~N~2~O~2~S
Wang, L.-Y.; Wang, X.-Q.; Jiang, K.; Ma, L.-F.; Wang, J.-G.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 143–145; doi:

data_8102095
_publ_section_title
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Crystal structure of trans-diethanol-bis(hexafluoroacetylacetonato)-
nickel(II) 4,4,5,5-tetramethyl-2-(thiophenal-2-yl)imidazoline-1-oxyl-
3-oxide solvate, Ni(C~2~H~5~OH)~2~[C~3~HO~2~(CF~3~)~2~]~2~ &#x00B7; 
C~7~H~15~N~2~O~2~S
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              143
_journal_page_last               145
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     '[Ni(C2H5OH)2<C3HO2(CF3)2>2][C7H15N2O2S]'
_chemical_formula_sum            'C25 H29 F12 N2 Ni O8 S'
_chemical_formula_weight         804.27
_chemical_name_systematic
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trans-diethanol-bis(hexafluoroacetyl acetonato)nickel(II) 
4,4,5,5-tetramethyl-2-(thiophenal-2-yl)imidazoline-1-oxyl-3-oxide) solvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.1047(4)
_cell_length_b                   23.9262(12)
_cell_length_c                   35.7168(17)
_cell_measurement_reflns_used    6892
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.41
_cell_volume                     6926.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            49117
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0831P)^2^+6.8344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                5071
_reflns_number_total             6435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1971.cff
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8102095