#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/55/2215551.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215551
loop_
_publ_author_name
'Kameshwar, Prashant M.'
'Wadawale, Amey'
'Ajgaonkar, Vishnu R.'
_publ_section_title
;
 Tris(N-acetylglycinato-κ²O,O')triaquasamarium(III)
;
_journal_coeditor_code           HY2078
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2598
_journal_page_last               m2598
_journal_paper_doi               10.1107/S1600536807046429
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Sm (C4 H6 N O3)3 (H2 O)3]'
_chemical_formula_moiety         'C12 H24 N3 O12 Sm'
_chemical_formula_sum            'C12 H24 N3 O12 Sm'
_chemical_formula_weight         552.69
_chemical_name_common            'Samarium N-acetylglycinate'
_chemical_name_systematic
;
Tris(N-acetylglycinato-κ²O,O')triaquasamarium(III)
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.580(4)
_cell_length_b                   16.580(4)
_cell_length_c                   5.9780(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      12.7
_cell_volume                     1423.2(5)
_computing_cell_refinement       'WinAFC (Rigaku/MSC, 2004)'
_computing_data_collection       'WinAFC (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1396
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        0.55
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.162
_exptl_absorpt_correction_T_max  0.5704
_exptl_absorpt_correction_T_min  0.3644
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_meas      1.932
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       needle
_exptl_crystal_F_000             825
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.211
_refine_ls_abs_structure_details 'Flack (1983), with 176 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         900
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0203
_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)+(0.0395P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                702
_reflns_number_total             900
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2078.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2215551
_cod_database_fobs_code          2215551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C4 0.7757(5) 0.6593(4) -0.1291(10) 0.0392(13) Uani d . 1
H H4C 0.7402 0.5934 -0.1548 0.059 Uiso calc R 1
H H4A 0.8165 0.6890 -0.2538 0.059 Uiso calc R 1
H H4B 0.7343 0.6836 -0.1124 0.059 Uiso calc R 1
O O2 0.9222(3) 0.8784(3) 0.3629(7) 0.0286(8) Uani d . 1
O O1 0.9998(3) 0.8499(3) 0.6168(6) 0.0296(8) Uani d . 1
C C1 0.9635(6) 0.8361(5) 0.4255(11) 0.0244(14) Uani d . 1
O O4 1.0216(3) 1.1147(4) 0.9427(7) 0.0309(9) Uani d D 1
H H1 0.938(6) 0.771(5) -0.046(13) 0.05(2) Uiso d . 1
H H2A 0.968(5) 0.716(5) 0.371(11) 0.035(17) Uiso d . 1
H H2B 1.039(5) 0.808(4) 0.214(10) 0.029(16) Uiso d . 1
H H2W 0.997(8) 1.109(9) 1.064(10) 0.11(5) Uiso d D 1
H H1W 1.051(7) 1.1708(19) 0.921(17) 0.04(3) Uiso d D 1
Sm Sm1 1.0000 1.0000 0.6673 0.01945(14) Uani d S 1
N N1 0.9221(3) 0.7447(3) 0.0689(8) 0.0284(10) Uani d . 1
O O3 0.7980(3) 0.6347(3) 0.2547(7) 0.0371(10) Uani d . 1
C C3 0.8321(4) 0.6779(3) 0.0787(9) 0.0285(11) Uani d . 1
C C2 0.9797(4) 0.7734(4) 0.2680(9) 0.0282(10) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 C4 H4C . . 109.5 ?
C3 C4 H4A . . 109.5 ?
H4C C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4C C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 O2 Sm1 . . 91.6(4) ?
C1 O1 Sm1 . . 93.1(4) ?
O2 C1 O1 . . 120.8(6) ?
O2 C1 C2 . . 121.9(6) ?
O1 C1 C2 . . 117.1(6) ?
O2 C1 Sm1 . . 62.4(4) ?
O1 C1 Sm1 . . 60.9(3) ?
C2 C1 Sm1 . . 159.2(5) ?
Sm1 O4 H2W . . 131(9) ?
Sm1 O4 H1W . . 124(7) ?
H2W O4 H1W . . 104(10) ?
O4 Sm1 O4 . 2_765 78.2(2) y
O4 Sm1 O4 . 3_675 78.2(2) ?
O4 Sm1 O4 2_765 3_675 78.2(2) ?
O4 Sm1 O1 . 2_765 67.44(15) ?
O4 Sm1 O1 2_765 2_765 142.61(16) ?
O4 Sm1 O1 3_675 2_765 80.61(16) ?
O4 Sm1 O1 . 3_675 80.61(16) ?
O4 Sm1 O1 2_765 3_675 67.44(15) ?
O4 Sm1 O1 3_675 3_675 142.61(16) ?
O1 Sm1 O1 2_765 3_675 118.57(4) ?
O4 Sm1 O1 . . 142.61(16) y
O4 Sm1 O1 2_765 . 80.61(16) y
O4 Sm1 O1 3_675 . 67.44(15) y
O1 Sm1 O1 2_765 . 118.57(4) ?
O1 Sm1 O1 3_675 . 118.57(4) ?
O4 Sm1 O2 . . 159.32(14) y
O4 Sm1 O2 2_765 . 93.23(15) y
O4 Sm1 O2 3_675 . 118.80(14) y
O1 Sm1 O2 2_765 . 124.04(13) ?
O1 Sm1 O2 3_675 . 78.72(14) ?
O1 Sm1 O2 . . 51.42(12) y
O4 Sm1 O2 . 3_675 93.23(15) ?
O4 Sm1 O2 2_765 3_675 118.80(14) ?
O4 Sm1 O2 3_675 3_675 159.32(14) ?
O1 Sm1 O2 2_765 3_675 78.72(14) ?
O1 Sm1 O2 3_675 3_675 51.42(12) ?
O1 Sm1 O2 . 3_675 124.04(13) ?
O2 Sm1 O2 . 3_675 74.26(14) ?
O4 Sm1 O2 . 2_765 118.80(14) ?
O4 Sm1 O2 2_765 2_765 159.32(14) ?
O4 Sm1 O2 3_675 2_765 93.23(15) ?
O1 Sm1 O2 2_765 2_765 51.42(12) ?
O1 Sm1 O2 3_675 2_765 124.04(13) ?
O1 Sm1 O2 . 2_765 78.72(14) ?
O2 Sm1 O2 . 2_765 74.26(14) ?
O2 Sm1 O2 3_675 2_765 74.26(14) ?
O4 Sm1 C1 . . 166.99(15) ?
O4 Sm1 C1 2_765 . 90.7(2) ?
O4 Sm1 C1 3_675 . 92.91(19) ?
O1 Sm1 C1 2_765 . 120.94(17) ?
O1 Sm1 C1 3_675 . 101.65(19) ?
O1 Sm1 C1 . . 26.03(17) ?
O2 Sm1 C1 . . 26.05(18) ?
O2 Sm1 C1 3_675 . 98.17(17) ?
O2 Sm1 C1 2_765 . 70.74(18) ?
O4 Sm1 C1 . 3_675 90.7(2) ?
O4 Sm1 C1 2_765 3_675 92.9(2) ?
O4 Sm1 C1 3_675 3_675 166.99(15) ?
O1 Sm1 C1 2_765 3_675 101.65(19) ?
O1 Sm1 C1 3_675 3_675 26.03(17) ?
O1 Sm1 C1 . 3_675 120.94(17) ?
O2 Sm1 C1 . 3_675 70.74(18) ?
O2 Sm1 C1 3_675 3_675 26.05(18) ?
O2 Sm1 C1 2_765 3_675 98.17(17) ?
C1 Sm1 C1 . 3_675 96.75(18) ?
O4 Sm1 C1 . 2_765 92.9(2) ?
O4 Sm1 C1 2_765 2_765 166.99(16) ?
O4 Sm1 C1 3_675 2_765 90.7(2) ?
O1 Sm1 C1 2_765 2_765 26.03(17) ?
O1 Sm1 C1 3_675 2_765 120.94(17) ?
O1 Sm1 C1 . 2_765 101.65(19) ?
O2 Sm1 C1 . 2_765 98.17(17) ?
O2 Sm1 C1 3_675 2_765 70.74(18) ?
O2 Sm1 C1 2_765 2_765 26.05(18) ?
C1 Sm1 C1 . 2_765 96.75(18) ?
C1 Sm1 C1 3_675 2_765 96.75(18) ?
C3 N1 C2 . . 120.9(5) ?
C3 N1 H1 . . 115(6) ?
C2 N1 H1 . . 123(6) ?
O3 C3 N1 . . 120.8(5) ?
O3 C3 C4 . . 122.0(5) ?
N1 C3 C4 . . 117.2(5) ?
N1 C2 C1 . . 114.8(5) ?
N1 C2 H2A . . 112(4) ?
C1 C2 H2A . . 103(4) ?
N1 C2 H2B . . 104(4) ?
C1 C2 H2B . . 107(4) ?
H2A C2 H2B . . 115(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C4 C3 . 1.491(8) ?
C4 H4C . 0.9600 ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
O2 C1 . 1.258(8) ?
O2 Sm1 . 2.538(4) y
O1 C1 . 1.258(9) ?
O1 Sm1 . 2.505(4) y
C1 C2 . 1.522(9) ?
C1 Sm1 . 2.863(8) ?
O4 Sm1 . 2.403(4) y
O4 H2W . 0.81(8) ?
O4 H1W . 0.82(2) ?
Sm1 O4 2_765 2.403(4) ?
Sm1 O4 3_675 2.403(4) ?
Sm1 O1 2_765 2.505(4) ?
Sm1 O1 3_675 2.505(4) ?
Sm1 O2 3_675 2.538(4) ?
Sm1 O2 2_765 2.538(4) ?
Sm1 C1 3_675 2.863(8) ?
Sm1 C1 2_765 2.863(8) ?
N1 C3 . 1.342(7) ?
N1 C2 . 1.450(7) ?
N1 H1 . 0.79(7) ?
O3 C3 . 1.239(6) ?
C2 H2A . 1.06(7) ?
C2 H2B . 0.91(6) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
Sm1 O2 C1 O1 . 17.9(7)
Sm1 O2 C1 C2 . -156.5(6)
Sm1 O1 C1 O2 . -18.1(7)
Sm1 O1 C1 C2 . 156.5(5)
C1 O1 Sm1 O4 . 167.7(4)
C1 O1 Sm1 O4 2_765 111.6(5)
C1 O1 Sm1 O4 3_675 -167.4(4)
C1 O1 Sm1 O1 2_765 -102.7(4)
C1 O1 Sm1 O1 3_675 53.8(4)
C1 O1 Sm1 O2 . 9.7(4)
C1 O1 Sm1 O2 3_675 -7.0(4)
C1 O1 Sm1 O2 2_765 -69.0(4)
C1 O1 Sm1 C1 3_675 23.8(5)
C1 O1 Sm1 C1 2_765 -81.5(5)
C1 O2 Sm1 O4 . -149.6(4)
C1 O2 Sm1 O4 2_765 -85.0(4)
C1 O2 Sm1 O4 3_675 -6.7(5)
C1 O2 Sm1 O1 2_765 91.8(4)
C1 O2 Sm1 O1 3_675 -151.3(4)
C1 O2 Sm1 O1 . -9.7(4)
C1 O2 Sm1 O2 3_675 155.9(4)
C1 O2 Sm1 O2 2_765 78.2(5)
C1 O2 Sm1 C1 3_675 -177.0(4)
C1 O2 Sm1 C1 2_765 88.7(3)
O2 C1 Sm1 O4 . 127.5(8)
O1 C1 Sm1 O4 . -34.9(12)
C2 C1 Sm1 O4 . -125.0(12)
O2 C1 Sm1 O4 2_765 95.9(4)
O1 C1 Sm1 O4 2_765 -66.6(4)
C2 C1 Sm1 O4 2_765 -156.7(13)
O2 C1 Sm1 O4 3_675 174.1(5)
O1 C1 Sm1 O4 3_675 11.7(4)
C2 C1 Sm1 O4 3_675 -78.4(13)
O2 C1 Sm1 O1 2_765 -105.1(4)
O1 C1 Sm1 O1 2_765 92.5(3)
C2 C1 Sm1 O1 2_765 2.4(14)
O2 C1 Sm1 O1 3_675 28.8(4)
O1 C1 Sm1 O1 3_675 -133.7(4)
C2 C1 Sm1 O1 3_675 136.2(13)
O2 C1 Sm1 O1 . 162.5(7)
C2 C1 Sm1 O1 . -90.1(14)
O1 C1 Sm1 O2 . -162.5(7)
C2 C1 Sm1 O2 . 107.4(14)
O2 C1 Sm1 O2 3_675 -23.4(4)
O1 C1 Sm1 O2 3_675 174.2(4)
C2 C1 Sm1 O2 3_675 84.1(13)
O2 C1 Sm1 O2 2_765 -93.5(5)
O1 C1 Sm1 O2 2_765 104.1(4)
C2 C1 Sm1 O2 2_765 14.0(13)
O2 C1 Sm1 C1 3_675 2.9(4)
O1 C1 Sm1 C1 3_675 -159.6(4)
C2 C1 Sm1 C1 3_675 110.3(12)
O2 C1 Sm1 C1 2_765 -94.8(3)
O1 C1 Sm1 C1 2_765 102.8(5)
C2 C1 Sm1 C1 2_765 12.7(14)
C2 N1 C3 O3 . -5.1(8)
C2 N1 C3 C4 . 174.2(5)
C3 N1 C2 C1 . -76.6(7)
O2 C1 C2 N1 . -17.3(9)
O1 C1 C2 N1 . 168.2(6)
Sm1 C1 C2 N1 . -112.9(13)
