#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000193.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_4000193
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0212008
_journal_year                    2002
_chemical_formula_sum            'C3 H13 F2 Fe3 N2 O12 P3'
_chemical_formula_weight         567.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.56(4)
_cell_angle_beta                 89.53(2)
_cell_angle_gamma                87.94(4)
_cell_formula_units_Z            2
_cell_length_a                   6.431(4)
_cell_length_b                   10.274(5)
_cell_length_c                   10.439(3)
_cell_measurement_temperature    293(2)
_cell_volume                     680.0(6)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       ?
_diffrn_measurement_method       ?
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2915
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    3.610
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.616642
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'brownish red'
_exptl_crystal_density_diffrn    2.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.965
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.967
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_obs          0.0634
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1137P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1809
_refine_ls_wR_factor_obs         0.1573
_reflns_number_observed          1267
_reflns_number_total             1943
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.5054(2) 0.29765(15) 0.78252(15) 0.0119(5) Uani 1 d . .
Fe2 Fe 0.2496(2) 0.49885(15) 0.50015(15) 0.0154(5) Uani 1 d . .
Fe3 Fe 0.7524(2) 0.4976(2) 1.00189(15) 0.0172(5) Uani 1 d . .
P1 P 0.5117(5) 0.2318(3) 1.0782(3) 0.0189(7) Uani 1 d . .
P2 P 1.0057(4) 0.3850(3) 0.7687(3) 0.0106(7) Uani 1 d . .
P3 P 0.5210(5) 0.2335(3) 0.5083(3) 0.0171(7) Uani 1 d . .
O1 O 0.2011(11) 0.2974(7) 0.7829(7) 0.015(2) Uani 1 d . .
O2 O 0.8178(11) 0.2975(7) 0.7845(7) 0.012(2) Uani 1 d . .
O3 O 0.5212(11) 0.1765(7) 0.9485(7) 0.017(2) Uani 1 d . .
O4 O 0.5238(11) 0.1778(7) 0.6541(7) 0.016(2) Uani 1 d . .
F5 F 0.5037(10) 0.4525(6) 0.8807(6) 0.026(2) Uani 1 d . .
F6 F 0.4986(11) 0.4547(6) 0.6352(6) 0.029(2) Uani 1 d . .
O7 O 0.2853(11) 0.6852(7) 0.5331(7) 0.020(2) Uani 1 d . .
O8 O 0.3185(13) 0.3120(6) 0.4685(7) 0.020(2) Uani 1 d . .
O9 O 0.0019(11) 0.5278(7) 0.3674(6) 0.015(2) Uani 1 d . .
O10 O 0.7036(12) 0.3085(7) 1.0977(7) 0.022(2) Uani 1 d . .
O11 O 0.6916(12) 0.6878(7) 0.9072(7) 0.023(2) Uani 1 d . .
O12 O 0.9997(11) 0.5233(7) 1.1277(6) 0.013(2) Uani 1 d . .
O13 O 0.5345(13) 0.1114(7) 0.4372(7) 0.023(2) Uani 1 d . .
H30 H 0.5334(13) 0.1364(7) 0.3584(7) 0.035 Uiso 1 calc R .
O14 O 0.5101(13) 0.1070(7) 1.1886(8) 0.029(2) Uani 1 d . .
H20 H 0.4077(13) 0.0639(7) 1.1801(8) 0.043 Uiso 1 calc R .
N1 N -0.0191(15) 0.7639(8) 0.7164(9) 0.024(2) Uani 1 d D .
H1 H -0.0537(15) 0.7111(8) 0.6610(9) 0.036 Uiso 1 calc R .
H2 H -0.1072(15) 0.7545(8) 0.7832(9) 0.036 Uiso 1 calc R .
H3 H 0.1097(15) 0.7427(8) 0.7451(9) 0.036 Uiso 1 calc R .
C1 C -0.0290(22) 0.9032(9) 0.6496(11) 0.035(3) Uani 1 d D .
H4 H -0.1689(22) 0.9232(9) 0.6163(11) 0.042 Uiso 1 calc R .
H5 H 0.0642(22) 0.9105(9) 0.5754(11) 0.042 Uiso 1 calc R .
C2 C 0.0258(18) 1.0079(12) 0.7301(12) 0.043(4) Uani 1 d D .
H6 H 0.1606(18) 0.9844(12) 0.7699(12) 0.051 Uiso 1 calc R .
H7 H 0.0381(18) 1.0915(12) 0.6725(12) 0.051 Uiso 1 calc R .
N2 N -0.1286(16) 1.0259(10) 0.8346(9) 0.034(3) Uani 1 d D .
H8 H -0.1473(16) 1.1129(10) 0.8356(9) 0.041 Uiso 1 calc R .
H9 H -0.2512(16) 0.9956(10) 0.8134(9) 0.041 Uiso 1 calc R .
C3 C -0.0730(23) 0.9594(11) 0.9688(11) 0.038(4) Uani 1 d D .
H10 H -0.0081(23) 0.8734(11) 0.9652(11) 0.045 Uiso 1 calc R .
H11 H -0.1984(23) 0.9464(11) 1.0209(11) 0.045 Uiso 1 calc R .
