;   () –; doi:10.1107/S2056989024011319

data_1573331
_journal_paper_doi               10.1107/S2056989024011319
_chemical_formula_iupac          '[Nd Cl2 (H2 O)6] Cl'
_chemical_formula_moiety         'Nd Cl2 H12 O6 +, Cl -'
_chemical_formula_sum            'Cl3 H12 Nd O6'
_chemical_formula_weight         358.69
_chemical_name_systematic
;
Hexaaquadichloridoneodymium(III) chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 127.3240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9710(3)
_cell_length_b                   6.5460(2)
_cell_length_c                   12.1246(5)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23.692
_cell_measurement_theta_min      2.455
_cell_volume                     503.09(3)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2016)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL 2018/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT 2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture Duo'
_diffrn_measurement_method       \w
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23233
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.692
_diffrn_reflns_theta_min         2.455
_diffrn_source_current           0.9
_diffrn_source_power             0.045
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.106
_exptl_absorpt_correction_T_max  0.2569
_exptl_absorpt_correction_T_min  0.2012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_description       plate
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.298
_refine_ls_extinction_coef       0.0145(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/1 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0077
_refine_ls_R_factor_gt           0.0073
_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/[\s^2^(Fo^2^)+(0.0058P)^2^+0.0784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0168
_refine_ls_wR_factor_ref         0.0169
_reflns_number_gt                1536
_reflns_number_total             1559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8106.cif
_cod_data_source_block           Nd
_cod_original_formula_sum        'Nd Cl3 H12 O6'
_cod_database_code               1573331
_shelx_estimated_absorpt_t_min   0.631
_shelx_estimated_absorpt_t_max   0.724
_shelx_hkl_checksum              27815
_shelx_res_checksum              34205