#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (Fri 19 de Feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/91/2019139.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_2019139
loop_
_publ_author_name
'Hsieh, Kuan-Ying'
'Bendeif, El-Eulmi'
'Pillet, Sebastien'
'Doudouh, Abdelatif'
'Schaniel, Dominik'
'Woike, Theo'
_publ_section_title
;
 Structural reinvestigation of the photoluminescent complex
 [NdCl~2~(H~2~O)~6~]Cl
;
_journal_coeditor_code           LG3118
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1002
_journal_page_last               1005
_journal_paper_doi               10.1107/S0108270113021367
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Nd Cl2 (H2 O)6] , Cl'
_chemical_formula_moiety         'Cl2 H12 Nd O6, Cl'
_chemical_formula_sum            'Cl3 H12 Nd O6'
_chemical_formula_weight         358.69
_chemical_name_systematic
;
(Hexaaquadichlorido)neodymium(III) chloride
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.655(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9850(3)
_cell_length_b                   6.5561(2)
_cell_length_c                   9.6727(4)
_cell_measurement_reflns_used    8593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.89
_cell_measurement_theta_min      3.11
_cell_volume                     505.34(3)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type
'Oxford SuperNova Dual diffractometer, Cu at zero, with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8593
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.89
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         17521
_exptl_absorpt_coefficient_mu    5.911
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlisPro (Oxford Diffraction, 2009); analytical numerical absorption
correction using a multifaceted crystal model based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1793
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0156
_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/[\s^2^(Fo^2^)+(0.0097P)^2^+0.0698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0302
_reflns_number_gt                1710
_reflns_number_total             1793
_reflns_threshold_expression     I>2\s(I)
_iucr_refine_instructions_details
;
TITL NdCl3O6H12_100K in P2/n
CELL  0.71073   7.9850   6.5561   9.6727   90.000   93.655   90.000
ZERR     2.00   0.0003   0.0002   0.0004    0.000    0.004    0.000
LATT   1
SYMM  1/2 - X,   Y, 1/2 - Z
SFAC  H    O    CL   ND
UNIT  24   12   6    2
MERG   2
DFIX   0.84 0.02 O1W H11
DFIX   0.84 0.02  O1W H12
DFIX   0.84 0.02  O2W H21
DFIX   0.84 0.02  O2W H22
DFIX   0.84 0.02  O3W H31
DFIX   0.84 0.02  O3W H32
FMAP   2
PLAN    3
SIZE     0.01   0.04   0.06
ACTA    60.00
HTAB    2.00000
BOND   $H
CONF
LIST   4
WPDB  -2
WGHT     0.00970     0.06980
L.S.  10
TEMP  -173.00
FVAR     2.10582
ND1   4    0.750000    0.647838    0.750000    10.50000    0.00512    0.00595 =
        0.00569    0.00000    0.00049    0.00000
CL1   3    0.759584    0.328663    0.555538    11.00000    0.01099    0.00978 =
        0.00978   -0.00203    0.00144   -0.00070
CL2   3    0.750000    0.876741    1.250000    10.50000    0.00898    0.01216 =
        0.01075    0.00000    0.00065    0.00000
O1W   2    0.915524    0.925900    0.855590    11.00000    0.00877    0.00987 =
        0.01517   -0.00431    0.00264   -0.00165
H11   1    1.005026    0.963700    0.824735    11.00000    0.03348
H12   1    0.871438    1.033070    0.880407    11.00000    0.03184
O2W   2    0.605315    0.800218    0.941519    11.00000    0.00999    0.01384 =
        0.01016   -0.00278    0.00314   -0.00184
H21   1    0.509381    0.760474    0.953499    11.00000    0.03016
H22   1    0.644842    0.833361    1.019669    11.00000    0.02977
O3W   2    0.452853    0.545726    0.718182    11.00000    0.00854    0.01175 =
        0.01384    0.00218   -0.00175   -0.00163
H31   1    0.419045    0.429172    0.735821    11.00000    0.02906
H32   1    0.395678    0.582771    0.648925    11.00000    0.03350
HKLF 4
END
;
_cod_data_source_file            lg3118.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2019139
_cod_database_fobs_code          2019139
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
_atom_site_symmetry_multiplicity
Nd Nd1 0.7500 0.647838(16) 0.7500 0.00558(4) Uani d S 1 2
Cl Cl1 0.75958(5) 0.32866(5) 0.55554(4) 0.01015(7) Uani d . 1 1
Cl Cl2 0.7500 0.87674(8) 1.2500 0.01062(10) Uani d S 1 2
O O1W 0.91551(15) 0.92584(18) 0.85559(13) 0.0112(2) Uani d D 1 1
O O2W 0.60535(15) 0.80024(18) 0.94150(13) 0.0113(2) Uani d D 1 1
O O3W 0.45290(14) 0.54572(18) 0.71823(13) 0.0115(2) Uani d D 1 1
H H11 1.003(2) 0.963(4) 0.825(2) 0.034(7) Uiso d D 1 1
H H12 0.873(3) 1.030(3) 0.880(2) 0.031(6) Uiso d D 1 1
H H21 0.512(2) 0.762(4) 0.953(2) 0.028(6) Uiso d D 1 1
H H22 0.645(3) 0.833(3) 1.0179(18) 0.029(7) Uiso d D 1 1
H H31 0.420(3) 0.431(3) 0.736(2) 0.029(6) Uiso d D 1 1
H H32 0.398(3) 0.581(4) 0.651(2) 0.031(7) Uiso d D 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Nd1 0.00511(6) 0.00594(5) 0.00569(6) 0.000 0.00049(4) 0.000
Cl1 0.01099(17) 0.00977(16) 0.00978(17) -0.00071(12) 0.00144(14) -0.00203(13)
Cl2 0.0090(2) 0.0122(2) 0.0107(2) 0.000 0.00065(19) 0.000
O1W 0.0088(5) 0.0099(5) 0.0153(6) -0.0016(4) 0.0027(5) -0.0043(5)
O2W 0.0100(6) 0.0140(5) 0.0102(6) -0.0019(4) 0.0031(5) -0.0028(5)
O3W 0.0086(5) 0.0118(6) 0.0139(6) -0.0016(4) -0.0018(5) 0.0023(5)
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
O1W Nd1 O1W . 2_656 83.19(6) yes
O1W Nd1 O2W . . 69.41(4) yes
O1W Nd1 O2W 2_656 . 75.13(4) yes
O1W Nd1 O2W . 2_656 75.13(4) ?
O1W Nd1 O2W 2_656 2_656 69.41(4) ?
O2W Nd1 O2W . 2_656 132.01(6) yes
O1W Nd1 O3W . 2_656 70.06(4) yes
O1W Nd1 O3W 2_656 2_656 138.34(4) yes
O2W Nd1 O3W . 2_656 120.76(4) yes
O2W Nd1 O3W 2_656 2_656 73.11(4) yes
O1W Nd1 O3W . . 138.34(4) ?
O1W Nd1 O3W 2_656 . 70.06(4) ?
O2W Nd1 O3W . . 73.11(4) ?
O2W Nd1 O3W 2_656 . 120.76(4) ?
O3W Nd1 O3W 2_656 . 148.49(6) yes
O1W Nd1 Cl1 . . 142.94(3) yes
O1W Nd1 Cl1 2_656 . 108.22(3) yes
O2W Nd1 Cl1 . . 147.07(3) yes
O2W Nd1 Cl1 2_656 . 76.39(3) yes
O3W Nd1 Cl1 2_656 . 79.32(3) yes
O3W Nd1 Cl1 . . 77.41(3) yes
O1W Nd1 Cl1 . 2_656 108.22(3) ?
O1W Nd1 Cl1 2_656 2_656 142.94(3) ?
O2W Nd1 Cl1 . 2_656 76.39(3) ?
O2W Nd1 Cl1 2_656 2_656 147.07(3) ?
O3W Nd1 Cl1 2_656 2_656 77.41(3) ?
O3W Nd1 Cl1 . 2_656 79.32(3) ?
Cl1 Nd1 Cl1 . 2_656 84.099(16) yes
Nd1 O1W H11 . . 121.9(17) ?
Nd1 O1W H12 . . 121.8(17) ?
H11 O1W H12 . . 104(2) ?
Nd1 O2W H21 . . 117.4(17) ?
Nd1 O2W H22 . . 128.3(17) ?
H21 O2W H22 . . 105(2) ?
Nd1 O3W H31 . . 123.1(16) ?
Nd1 O3W H32 . . 120.0(18) ?
H31 O3W H32 . . 106(2) ?
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
Nd1 O1W . 2.4371(12) yes
Nd1 O1W 2_656 2.4371(11) ?
Nd1 O2W . 2.4569(12) yes
Nd1 O2W 2_656 2.4569(12) ?
Nd1 O3W . 2.4653(11) yes
Nd1 O3W 2_656 2.4653(11) ?
Nd1 Cl1 . 2.8180(4) yes
Nd1 Cl1 2_656 2.8180(4) ?
O1W H11 . 0.812(16) ?
O1W H12 . 0.808(16) ?
O2W H21 . 0.800(15) ?
O2W H22 . 0.813(16) ?
O3W H31 . 0.819(16) ?
O3W H32 . 0.793(16) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H11 Cl2 3_777 0.812(16) 2.389(2) 3.1940(10) 171(2)
O1W H12 Cl1 2_666 0.808(16) 2.327(2) 3.1340(10) 177(3)
O2W H21 Cl1 4_566 0.800(15) 2.380(2) 3.1530(10) 163.0(10)
O2W H22 Cl2 1_555 0.813(16) 2.364(2) 3.1700(10) 171(2)
O3W H31 Cl2 3_667 0.819(16) 2.438(2) 3.2330(10) 163(2)
O3W H32 Cl1 3_666 0.793(16) 2.370(2) 3.1620(10) 176(2)
