<i>cis</i>-[Aqua/methanol(0.45/1.55)](1,1,1-trifluoro-5,5-dimethylhexane-2,4-dionato)nickel(II)‒<i>cis</i>-[aqua/methanol(1.49/0.51)](1,1,1-trifluoro-5,5-dimethylhexane-2,4-dionato)nickel(II) (1/1)
Hunter, Gerald O.; Zeller, Matthias; Leskiw, Brian D.; Acta Crystallographica Section E 65 (2009) m221–m222; doi:10.1107/S1600536809001846

data_2220870
_publ_section_title
;<i>cis</i>-[Aqua/methanol(0.45/1.55)](1,1,1-trifluoro-5,5-dimethylhexane-2,4-dionato)nickel(II)--<i>cis</i>-[aqua/methanol(1.49/0.51)](1,1,1-trifluoro-5,5-dimethylhexane-2,4-dionato)nickel(II)
 (1/1)
;
_journal_coeditor_code           LX2082
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m221
_journal_page_last               m222
_journal_paper_doi               10.1107/S1600536809001846
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
;
[Ni (C8 H10 F3 O2)2 (C H4 O)1.55 (H2 O1)0.45]
[Ni (C8 H10 F3 O2)2 (C H4 O)0.51 (H2 O1)1.49]
;
_chemical_formula_moiety
'C17.55 H27.09 F6 Ni O6, C16.51 H25.02 F6 Ni O6'
_chemical_formula_sum            'C34.05 H52.11 F12 Ni2 O12'
_chemical_formula_weight         998.89
_chemical_name_systematic
;<i>cis</i>-[Aqua/methanol(0.45/1.55)](1,1,1-trifluoro-5,5-dimethylhexane-
2,4-dionato)nickel(II)--<i>cis</i>-[aqua/methanol(1.49/0.51)](1,1,1-trifluoro-
5,5-dimethylhexane-2,4-dionato)nickel(II)
 (1/1)
;
_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                101.379(3)
_cell_angle_beta                 104.946(3)
_cell_angle_gamma                107.678(3)
_cell_formula_units_Z            2
_cell_length_a                   11.327(2)
_cell_length_b                   14.701(3)
_cell_length_c                   15.432(3)
_cell_measurement_reflns_used    3507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      2.34
_cell_volume                     2257.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.1569
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22225
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032.9
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         10979
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                5010
_reflns_number_total             10979
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2082.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_sg_symbol_Hall     -P_1
_cod_database_code               2220870
_cod_database_fobs_code          2220870