#------------------------------------------------------------------------------
#$Date: 2011-01-03 12:48:23 +0000 (Mon, 03 Jan 2011) $
#$Revision: 5312 $
#$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
loop_
_publ_author_name
'Chen, T.,Y.'
'Vaissermann, J.'
'Ruiz, E.'
'Senateur, J.P.'
'Doppelt, P.'
_publ_section_title
;
 Beta-Diketonate Copper(I) Complexes...
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_moiety         'C12 H14 Cu1 F3 O2'
_chemical_formula_sum            'C12 H14 Cu F3 O2'
_chemical_formula_weight         382.74
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_atom_sites_solution_hydrogens   Geometric
_atom_sites_solution_primary     Direct_Methods
_cell_angle_alpha                90
_cell_angle_beta                 93.26(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.321(5)
_cell_length_b                   20.312(11)
_cell_length_c                   9.868(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      12.5
_cell_volume                     1465(2)
_diffrn_ambient_temperature      223
_diffrn_measurement_device       ' Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2878
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        10.22
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.57
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            'yellow '
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'prism '
_exptl_crystal_F_000             761.48
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.47
_refine_ls_goodness_of_fit_obs   1.1331
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
 one overall isotropic thermal parameter refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1358
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         0.246206
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0606
_reflns_number_observed          1358
_reflns_number_total             2572
_reflns_observed_criterion       >3.00\s(I)
_[local]_cod_chemical_formula_sum_orig 'C12 H14 Cu1 F3 O2'
_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_database_code               4000088
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
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