;   () –; doi:10.1107/S2056989024011319

data_1573334
_journal_paper_doi               10.1107/S2056989024011319
_chemical_formula_iupac          '[Gd Cl2 (H2 O)6] Cl'
_chemical_formula_moiety         'Gd Cl2 H12 O6 +, Cl -'
_chemical_formula_sum            'Cl3 Gd H12 O6'
_chemical_formula_weight         371.70
_chemical_name_systematic
;
Hexaaquadichloridogadolinium(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                 127.1860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8835(3)
_cell_length_b                   6.4964(3)
_cell_length_c                   12.0176(4)
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23.765
_cell_measurement_theta_min      2.474
_cell_volume                     490.33(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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0119
_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            26021
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.764
_diffrn_reflns_theta_min         2.474
_diffrn_source_current           0.9
_diffrn_source_power             0.045
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  0.2569
_exptl_absorpt_correction_T_min  0.1716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_description       plate
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.378
_refine_ls_extinction_coef       0.0279(9)
_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   1.228
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0090
_refine_ls_R_factor_gt           0.0089
_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^)+(0.0082P)^2^+0.0734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0206
_refine_ls_wR_factor_ref         0.0206
_reflns_number_gt                1520
_reflns_number_total             1532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8106.cif
_cod_data_source_block           Gd
_cod_original_formula_sum        'Gd Cl3 H12 O6'
_cod_database_code               1573334
_shelx_estimated_absorpt_t_min   0.355
_shelx_estimated_absorpt_t_max   0.509
_shelx_hkl_checksum              45712
_shelx_res_checksum              97561