Crystal structure of 4,4,5,5-tetramethylimidazoline-2-yl-(2'-chloro- 5'-nitrophenyl)-1-hydroxide-bis(hexafluoroacetyl acetonato)-zinc(II), Zn[C~3~HO~2~(CF~3~)~2~]~2~(C~13~H~15~ClN~3~O~3~)
Wang, Li-Ya; Zhao, Bao-Li; Jiang, Kai; Wang, Yu-Fang; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 181–183; doi:

data_8102096
_publ_section_title
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Crystal structure of 4,4,5,5-tetramethylimidazoline-2-yl-(2'-chloro-
5'-nitrophenyl)-1-hydroxide-bis(hexafluoroacetyl acetonato)-zinc(II), 
Zn[C~3~HO~2~(CF~3~)~2~]~2~(C~13~H~15~ClN~3~O~3~)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              181
_journal_page_last               183
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     Zn(C23H17ClF12N3O7)
_chemical_formula_sum            'C23 H17 Cl F12 N3 O7 Zn'
_chemical_formula_weight         776.22
_chemical_name_systematic
;
4,4,5,5-tetramethylimidazoline-2-yl-(2'-chloro-5'-nitrophenyl)-1-hydroxide)-
(hexafluoroacetyl acetonato)-zinc(II)
;
_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                76.978(2)
_cell_angle_beta                 77.7800(10)
_cell_angle_gamma                66.7110(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1626(9)
_cell_length_b                   10.9171(10)
_cell_length_c                   16.1566(15)
_cell_measurement_reflns_used    2471
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1589.0(3)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8377
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8198
_exptl_absorpt_correction_T_min  0.7255
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     494
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0706
_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^)+(0.1372P)^2^+0.5419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2374
_reflns_number_gt                3705
_reflns_number_total             5813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1972.cff
_cod_data_source_block           aa
_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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102096