#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000275.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_4000275
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm030029c
_journal_year                    2003
_chemical_formula_sum            'C16 H20 F12 N2 O2 Ru'
_chemical_formula_weight         601.41
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4413(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8909(4)
_cell_length_b                   10.0354(2)
_cell_length_c                   11.5944(3)
_cell_measurement_reflns_used    7371
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.36
_cell_volume                     1974.79(8)
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10240
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+1.2755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                2118
_reflns_number_total             2270
_reflns_threshold_expression     >2sigma(I)
_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 

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      C2/c
_cod_database_code               4000275
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.413827(17) 0.2500 0.02200(8) Uani 1 2 d S . .
O1 O 0.57143(7) 0.55941(12) 0.20359(11) 0.0275(3) Uani 1 1 d . . .
N1 N 0.57535(9) 0.47403(15) 0.42275(13) 0.0286(3) Uani 1 1 d . . .
H1A H 0.5505 0.5354 0.4540 0.034 Uiso 1 1 calc R . .
H1B H 0.5858 0.4033 0.4731 0.034 Uiso 1 1 calc R . .
C1 C 0.46177(13) 0.2628(2) 0.35211(18) 0.0403(5) Uani 1 1 d . . .
H1C H 0.4396 0.2991 0.4127 0.048 Uiso 1 1 calc R . .
C2 C 0.40950(13) 0.26381(19) 0.23439(19) 0.0389(4) Uani 1 1 d . . .
H2A H 0.3578 0.3014 0.2283 0.047 Uiso 1 1 calc R . .
C3 C 0.4066(2) 0.1606(3) 0.1400(2) 0.0669(8) Uani 1 1 d . . .
H3A H 0.3993 0.0741 0.1721 0.080 Uiso 1 1 calc R . .
H3B H 0.3608 0.1777 0.0697 0.080 Uiso 1 1 calc R . .
C4 C 0.47771(18) 0.1546(3) 0.0990(3) 0.0740(9) Uani 1 1 d . . .
H4A H 0.4605 0.1588 0.0109 0.089 Uiso 1 1 calc R . .
H4B H 0.5031 0.0690 0.1226 0.089 Uiso 1 1 calc R . .
C5 C 0.65064(10) 0.5308(2) 0.41665(16) 0.0326(4) Uani 1 1 d . . .
H5A H 0.6882 0.4599 0.4209 0.039 Uiso 1 1 calc R . .
H5B H 0.6727 0.5905 0.4847 0.039 Uiso 1 1 calc R . .
C6 C 0.63442(10) 0.60824(18) 0.29503(16) 0.0286(4) Uani 1 1 d . . .
C7 C 0.62071(12) 0.7566(2) 0.31893(17) 0.0358(4) Uani 1 1 d . . .
C8 C 0.70929(12) 0.5988(2) 0.25550(19) 0.0402(5) Uani 1 1 d . . .
F1 F 0.59851(8) 0.82938(12) 0.21782(11) 0.0503(3) Uani 1 1 d . . .
F2 F 0.56388(8) 0.76760(13) 0.37051(12) 0.0481(3) Uani 1 1 d . . .
F3 F 0.68446(8) 0.81640(14) 0.39489(12) 0.0557(4) Uani 1 1 d . . .
F4 F 0.70460(8) 0.67518(16) 0.15877(12) 0.0573(4) Uani 1 1 d . . .
F5 F 0.71950(8) 0.47474(16) 0.22225(14) 0.0596(4) Uani 1 1 d . . .
F6 F 0.77535(7) 0.63253(19) 0.34280(13) 0.0655(4) Uani 1 1 d . . .
