#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000088.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000088
_journal_name_full 'Chemistry of Materials'
_journal_year    2001
_publ_section_title
;
 Beta-Diketonate Copper(I) Complexes...
;
loop_
        _publ_author_name
'Chen, T.,Y.'
'Vaissermann, J.'
'Ruiz, E.'
'Senateur, J.P.'
'Doppelt, P.'
_chemical_formula_sum  'C12 H14 Cu1 F3 O2'
_chemical_formula_moiety  'C12 H14 Cu1 F3 O2'
_diffrn_radiation_monochromator           'graphite'
_diffrn_measurement_device               ' Enraf-nonius CAD4 '
_refine_ls_matrix_type                    'full'
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_atom_sites_solution_primary              'Direct_Methods'
_atom_sites_solution_hydrogens            'Geometric'
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
 one overall isotropic thermal parameter refined
;
_symmetry_cell_setting               'Monoclinic '
_symmetry_space_group_name_H-M       'P 1 21/n 1 '
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
_cell_length_a                        7.321(5)
_cell_length_b                        20.312(11)
_cell_length_c                        9.868(6)
_cell_angle_alpha                     90
_cell_angle_beta                      93.26(5)
_cell_angle_gamma                     90
_cell_volume                          1465(2)
_chemical_formula_weight                     382.74
_cell_measurement_reflns_used                25
_cell_measurement_theta_min                  12.5
_cell_measurement_theta_max                  13.5
_cell_measurement_temperature                223
_cell_formula_units_Z                        4
_exptl_crystal_description                  'prism '
_exptl_crystal_colour                       'yellow '
_exptl_crystal_size_min                      0.2
_exptl_crystal_size_mid                      0.3
_exptl_crystal_size_max                      0.4
_exptl_crystal_density_diffrn                1.74
_exptl_crystal_density_meas ?
_exptl_crystal_F_000                         761.48
_exptl_absorpt_coefficient_mu                1.57
_exptl_absorpt_correction_type              'DIFABS'
_exptl_absorpt_process_details              'refined from delta-F'
_exptl_absorpt_correction_T_min              0.88
_exptl_absorpt_correction_T_max              1.00
_diffrn_standards_interval_time              3600
_diffrn_standards_interval_count ?
_diffrn_standards_number                     2
_diffrn_standards_decay_%                    10.22
_diffrn_ambient_temperature                  223
_diffrn_reflns_number                        2878
_reflns_number_total                         2572
_diffrn_reflns_av_R_equivalents              0.05
_reflns_number_observed                      1358
_diffrn_reflns_theta_min                     1
_diffrn_reflns_theta_max                     25
_diffrn_reflns_limit_h_min                   0
_diffrn_reflns_limit_h_max                   8
_diffrn_reflns_limit_k_min                   0
_diffrn_reflns_limit_k_max                   24
_diffrn_reflns_limit_l_min                  -11
_diffrn_reflns_limit_l_max                   11
_reflns_observed_criterion                  >3.00\s(I)
_refine_diff_density_min                    -0.47
_refine_diff_density_max                     0.53
_refine_ls_number_reflns                     1358
_refine_ls_number_parameters                 200
_refine_ls_R_factor_obs                      0.0506
_refine_ls_wR_factor_obs                     0.0606
_refine_ls_goodness_of_fit_obs               1.1331
_refine_ls_shift/esd_max                     0.246206
_refine_ls_structure_factor_coef            'F'
_diffrn_radiation_type                      'Mo K\a'
_diffrn_radiation_wavelength                 0.71069
_diffrn_measurement_method                   2\q/\w
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
 CU1 0.2693(1) 0.98717(4) 0.58747(8) 0.0448 1.0000 Uani
 O1 0.2989(7) 1.0696(2) 0.4898(5) 0.0490 1.0000 Uani
 O2 0.3215(6) 1.0278(2) 0.7653(4) 0.0476 1.0000 Uani
 C1 0.101(1) 0.8837(5) 0.8332(8) 0.0652 1.0000 Uani
 C2 0.221(1) 0.8551(4) 0.7299(8) 0.0651 1.0000 Uani
 C3 0.216(1) 0.8934(3) 0.6013(7) 0.0470 1.0000 Uani
 C4 0.2033(9) 0.9087(3) 0.4805(7) 0.0399 1.0000 Uani
 C5 0.1714(9) 0.9012(4) 0.3356(7) 0.0439 1.0000 Uani
 C6 0.169(1) 0.9530(5) 0.2538(8) 0.0698 1.0000 Uani
 C7 0.148(1) 0.8325(5) 0.2877(8) 0.0601 1.0000 Uani
 C11 0.3228(9) 1.1242(4) 0.5446(7) 0.0438 1.0000 Uani
 C12 0.345(1) 1.1361(3) 0.6840(7) 0.0472 1.0000 Uani
 C13 0.3421(9) 1.0877(4) 0.7839(7) 0.0444 1.0000 Uani
 C14 0.327(1) 1.1836(4) 0.4495(8) 0.0581 1.0000 Uani
 C15 0.368(1) 1.1101(4) 0.9331(8) 0.0636 1.0000 Uani
 F1 0.1854(7) 1.2226(3) 0.4661(6) 0.0766 1.0000 Uani
 F2 0.4784(6) 1.2196(2) 0.4714(5) 0.0662 1.0000 Uani
 F3 0.3207(7) 1.1654(3) 0.3223(5) 0.0730 1.0000 Uani
 F4 0.354(1) 1.0619(3) 1.0153(5) 0.0920 1.0000 Uani
 F5 0.2404(8) 1.1538(3) 0.9628(6) 0.0859 1.0000 Uani
 F6 0.5285(7) 1.1383(3) 0.9584(5) 0.0790 1.0000 Uani
 F7 0.3685(7) 1.1992(2) 0.7244(5) 0.0657 1.0000 Uani
 H11 0.1059 0.8577 0.9199 0.11(1) 1.0000 Uiso
 H12 0.1427 0.9305 0.8569 0.11(1) 1.0000 Uiso
 H13 -0.0297 0.8864 0.7966 0.11(1) 1.0000 Uiso
 H21 0.3511 0.8523 0.7700 0.11(1) 1.0000 Uiso
 H22 0.1787 0.8082 0.7098 0.11(1) 1.0000 Uiso
 H61 0.1905 0.9990 0.2920 0.11(1) 1.0000 Uiso
 H62 0.1481 0.9485 0.1522 0.11(1) 1.0000 Uiso
 H71 0.1268 0.8300 0.1861 0.11(1) 1.0000 Uiso
 H72 0.0403 0.8109 0.3299 0.11(1) 1.0000 Uiso
 H73 0.2605 0.8050 0.3140 0.11(1) 1.0000 Uiso