Structural reinvestigation of the photoluminescent complex [NdCl~2~(H~2~O)~6~]Cl
Hsieh, Kuan-Ying; Bendeif, El-Eulmi; Pillet, Sebastien; Doudouh, Abdelatif; Schaniel, Dominik; Woike, Theo; Acta Crystallographica Section C 69 (2013) 1002–1005; doi:10.1107/S0108270113021367

data_2019139
_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)
_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