#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000274.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_4000274
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'C12 H16 F12 N2 O6 Ru'
_chemical_formula_weight         613.34
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4585(3)
_cell_length_b                   9.9702(1)
_cell_length_c                   12.2534(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.33
_cell_volume                     2132.88(5)
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10252
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_ls_extinction_coef       0.0143(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0572P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1677
_reflns_number_total             2446
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4000274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.5000 0.02996(3) 0.2500 0.02454(17) Uani 1 2 d S . .
O1 O 0.40131(14) -0.1823(3) 0.1476(2) 0.0474(7) Uani 1 1 d . . .
O2 O 0.42604(11) 0.1809(2) 0.19837(18) 0.0302(5) Uani 1 1 d . . .
O3 O 0.44107(14) 0.2005(2) -0.01232(19) 0.0389(6) Uani 1 1 d . . .
H3A H 0.4300 0.2045 0.0543 0.030(10) Uiso 1 1 calc R . .
N1 N 0.43257(14) 0.0561(2) 0.3907(2) 0.0295(6) Uani 1 1 d . . .
H1A H 0.4283 -0.0241 0.4274 0.035 Uiso 1 1 calc R . .
H1B H 0.4554 0.1173 0.4365 0.035 Uiso 1 1 calc R . .
C1 C 0.43720(18) -0.1018(3) 0.1903(3) 0.0323(7) Uani 1 1 d . . .
C2 C 0.35567(18) 0.1045(3) 0.3586(3) 0.0365(8) Uani 1 1 d . . .
H2A H 0.3305 0.1480 0.4218 0.044 Uiso 1 1 calc R . .
H2B H 0.3236 0.0278 0.3353 0.044 Uiso 1 1 calc R . .
C3 C 0.36346(19) 0.2060(3) 0.2640(3) 0.0339(8) Uani 1 1 d . . .
C4 C 0.2904(2) 0.1964(4) 0.1952(3) 0.0491(10) Uani 1 1 d . . .
C5 C 0.3731(2) 0.3485(3) 0.3107(3) 0.0460(9) Uani 1 1 d . . .
C6 C 0.4299(2) 0.3296(3) -0.0614(3) 0.0515(10) Uani 1 1 d . . .
H6A H 0.3780 0.3351 -0.0916 0.077 Uiso 1 1 calc R . .
H6B H 0.4674 0.3424 -0.1200 0.077 Uiso 1 1 calc R . .
H6C H 0.4367 0.3997 -0.0061 0.077 Uiso 1 1 calc R . .
F1 F 0.28825(13) 0.0802(2) 0.1423(2) 0.0654(7) Uani 1 1 d . . .
F2 F 0.22674(14) 0.2034(3) 0.25660(19) 0.0748(9) Uani 1 1 d . . .
F3 F 0.28522(12) 0.2944(2) 0.1201(2) 0.0599(7) Uani 1 1 d . . .
F4 F 0.30928(14) 0.3927(2) 0.3619(2) 0.0707(8) Uani 1 1 d . . .
F5 F 0.38993(17) 0.4388(2) 0.23535(18) 0.0572(7) Uani 1 1 d . . .
F6 F 0.42879(13) 0.3508(2) 0.38548(18) 0.0540(6) Uani 1 1 d . . .
