#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000218.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_4000218
loop_
_publ_author_name
'P. C. R. Soares-Santos'
'H.I.S. Nogueira'
'V. Felix'
'M.G.B. Drew'
'R. A. S  Ferreira'
'L. D. Carlos'
'T. Trindade'
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'C18 H20 Eu N3 O13'
_chemical_formula_weight         638.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.105(13)
_cell_length_b                   18.796(25)
_cell_length_c                   13.531(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2238(5)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Mar research image plate system'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5766
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   'Empirical,DIFABS(N.Walker and D. Stuart,Ac'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          '0.490x0.06x0.08 mm'
_exptl_crystal_size_mid          '0.280x0.04x0.07 mm'
_exptl_crystal_size_min          '0.180x0.02x0.06 mm'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+6.0222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                2629
_reflns_number_total             3243
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinc' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+6.0222P] 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^)+(0.0528P)^2^+6.0222P] 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      P21/c
_cod_database_code               4000218
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.66429(3) 0.791560(13) 0.80736(2) 0.02531(14) Uani 1 d . . .
N11 N 0.9498(6) 0.8170(3) 0.8896(4) 0.0383(13) Uani 1 d . . .
C12 C 1.0419(7) 0.7605(4) 0.9034(5) 0.0357(15) Uani 1 d . . .
C13 C 1.1979(8) 0.7660(4) 0.9439(6) 0.0470(18) Uani 1 d . . .
C14 C 1.2599(9) 0.8324(5) 0.9685(6) 0.060(2) Uani 1 d . . .
H14 H 1.3643 0.8381 0.9938 0.071 Uiso 1 calc R . .
C15 C 1.1651(10) 0.8898(5) 0.9548(6) 0.061(2) Uani 1 d . . .
H15 H 1.2048 0.9350 0.9719 0.073 Uiso 1 calc R . .
C16 C 1.0102(9) 0.8810(4) 0.9158(6) 0.054(2) Uani 1 d . . .
H16 H 0.9469 0.9206 0.9076 0.064 Uiso 1 calc R . .
C17 C 0.9652(9) 0.6906(4) 0.8702(6) 0.0439(18) Uani 1 d . . .
O131 O 1.2885(6) 0.7083(4) 0.9559(5) 0.0634(17) Uani 1 d D . .
H131 H 1.225(10) 0.677(4) 0.939(9) 0.12(5) Uiso 1 d D . .
O171 O 0.8260(5) 0.6907(2) 0.8291(4) 0.0395(11) Uani 1 d . . .
O172 O 1.0483(6) 0.6356(3) 0.8836(4) 0.0549(14) Uani 1 d . . .
N21 N 0.3776(6) 0.8150(3) 0.7366(4) 0.0328(12) Uani 1 d . . .
C22 C 0.2875(7) 0.7576(3) 0.7150(5) 0.0315(14) Uani 1 d . . .
C23 C 0.1288(8) 0.7636(4) 0.6735(6) 0.0449(18) Uani 1 d . . .
C24 C 0.0685(8) 0.8307(4) 0.6553(6) 0.054(2) Uani 1 d . . .
H24 H -0.0353 0.8368 0.6274 0.065 Uiso 1 calc R . .
C25 C 0.1620(8) 0.8887(4) 0.6786(6) 0.054(2) Uani 1 d . . .
H25 H 0.1218 0.9343 0.6677 0.065 Uiso 1 calc R . .
C26 C 0.3151(8) 0.8793(4) 0.7181(6) 0.0452(18) Uani 1 d . . .
H26 H 0.3774 0.9191 0.7324 0.054 Uiso 1 calc R . .
C27 C 0.3637(7) 0.6869(3) 0.7400(5) 0.0301(14) Uani 1 d . . .
O231 O 0.0386(6) 0.7069(3) 0.6534(5) 0.0569(15) Uani 1 d D . .
H231 H 0.095(10) 0.672(4) 0.668(8) 0.10(4) Uiso 1 d D . .
O272 O 0.2835(5) 0.6314(2) 0.7248(4) 0.0466(12) Uani 1 d . . .
O271 O 0.5050(4) 0.6873(2) 0.7749(3) 0.0312(10) Uani 1 d . . .
N31 N 0.6407(7) 0.8914(2) 0.4481(4) 0.0373(14) Uani 1 d D . .
H31 H 0.608(7) 0.861(3) 0.396(3) 0.039(19) Uiso 1 d D . .
C32 C 0.6551(7) 0.8646(3) 0.5429(5) 0.0279(14) Uani 1 d . . .
C33 C 0.6867(7) 0.9120(3) 0.6260(5) 0.0329(15) Uani 1 d . . .
C34 C 0.7057(9) 0.9845(3) 0.6026(6) 0.0458(18) Uani 1 d . . .
H34 H 0.7259 1.0177 0.6553 0.055 Uiso 1 calc R . .
C35 C 0.6954(10) 1.0068(4) 0.5059(6) 0.055(2) Uani 1 d . . .
H35 H 0.7145 1.0541 0.4933 0.066 Uiso 1 calc R . .
C36 C 0.6565(10) 0.9590(3) 0.4259(6) 0.053(2) Uani 1 d . . .
H36 H 0.6419 0.9739 0.3585 0.064 Uiso 1 calc R . .
C37 C 0.6484(7) 0.7859(3) 0.5497(5) 0.0291(15) Uani 1 d . . .
O331 O 0.7000(5) 0.8924(2) 0.7189(4) 0.0377(11) Uani 1 d . . .
O371 O 0.6494(5) 0.7577(2) 0.6346(3) 0.0334(10) Uani 1 d . . .
O372 O 0.6470(5) 0.7505(2) 0.4707(3) 0.0327(10) Uani 1 d . . .
O100 O 0.6368(6) 0.8929(2) 0.9077(4) 0.0444(12) Uani 1 d D . .
H101 H 0.656(9) 0.890(3) 0.9702(10) 0.053 Uiso 1 d D . .
H102 H 0.624(8) 0.9354(10) 0.895(4) 0.053 Uiso 1 d D . .
O200 O 0.5422(7) 1.0241(2) 0.8350(5) 0.0598(14) Uani 1 d D . .
H201 H 0.581(8) 1.057(2) 0.811(6) 0.072 Uiso 1 d D . .
H202 H 0.471(6) 1.042(3) 0.853(6) 0.072 Uiso 1 d D . .
O300 O 0.6829(6) 0.8941(2) 1.1131(4) 0.0509(13) Uani 1 d D . .
H301 H 0.678(7) 0.8529(15) 1.132(5) 0.061 Uiso 1 d D . .
H302 H 0.769(4) 0.907(3) 1.141(6) 0.061 Uiso 1 d D . .
O400 O 0.9529(9) 0.5449(4) 0.7239(7) 0.110(3) Uani 1 d D . .
H401 H 1.020(9) 0.515(4) 0.730(9) 0.132 Uiso 1 d D . .
H402 H 0.987(11) 0.574(5) 0.770(7) 0.132 Uiso 1 d D . .
