Trifluoromethylated enaminones and their explorative coordination chemistry with Cu(ii): synthesis, redox properties and structural characterization of the complexes
Pilet, Guillaume; Tommasino, Jean-Bernard; Fenain, Fabrice; Matrak, Rita; Médebielle, Maurice; Dalton Transactions  (2008) 5621–5626; doi:10.1039/b805071f

data_7004285
_publ_section_title
;
 Trifluoromethylated enaminones and their explorative coordination
 chemistry with Cu(ii): synthesis, redox properties and structural
 characterization of the complexes
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5621
_journal_page_last               5626
_journal_paper_doi               10.1039/b805071f
_journal_year                    2008
_chemical_formula_moiety         'C11 H6 Cu0.50 F3 N2 O1'
_chemical_formula_sum            'C11 H6 Cu0.5 F3 N2 O'
_chemical_formula_weight         270.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.757(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2689(4)
_cell_length_b                   10.2371(4)
_cell_length_c                   21.4894(10)
_cell_measurement_reflns_used    4327
_cell_measurement_temperature    290
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2256.43(16)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8447
_diffrn_reflns_theta_full        25.056
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         1.898
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.7340
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1652
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.004280
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.537 0.339 0.354
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0810
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0459
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                2628
_reflns_number_total             5027
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            b805071f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C11 H6 Cu0.50 F3 N2 O1'
_cod_database_code               7004285