Crystal structure of Cs<sub>2</sub>GdNb<sub>6</sub>Cl<sub>15</sub>O<sub>3</sub> in the structural evolution of niobium oxychlorides with octa-hedral Nb<sub>6</sub>-cluster units.
Silaban, Saronom; Haryani, Maefa Eka; Gulo, Fakhili; Perrin, Christiane; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1008–1011; doi:10.1107/S205698902300871X

data_2022908
_publ_section_title
;
 Crystal structure of
 Cs<sub>2</sub>GdNb<sub>6</sub>Cl<sub>15</sub>O<sub>3</sub> in the
 structural evolution of niobium oxychlorides with octa-hedral
 Nb<sub>6</sub>-cluster units.
;
_journal_coeditor_code           WM5695
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1008
_journal_page_last               1011
_journal_paper_doi               10.1107/S205698902300871X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'Cs2 Gd Nb6 Cl15 O3'
_chemical_formula_moiety         'Cs2 Gd Nb6 Cl15 O3'
_chemical_formula_sum            'Cl15 Cs2 Gd Nb6 O3'
_chemical_formula_weight         1560.28
_chemical_name_common
;
Dicesium gadolinium hexaniobium pentadecachloride trioxide
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.13180(10)
_cell_length_b                   9.13180(10)
_cell_length_c                   17.1558(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1238.95(2)
_computing_cell_refinement
;
COLLECT (Nonius, 1999)
;
_computing_data_collection
;
COLLECT (Nonius, 1999)
;
_computing_data_reduction
;
COLLECT (Nonius, 1999)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7607
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.317
_diffrn_reflns_theta_min         2.374
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.832
_exptl_absorpt_correction_T_max  0.017
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO and SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    4.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.347
_refine_ls_extinction_coef       0.00259(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0258P)^2^+3.5848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                1790
_reflns_number_total             2020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5695sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022908.cif.'
_cod_original_cell_volume        1238.95(3)
_cod_original_formula_sum        'Cs2 Gd Nb6 Cl15 O3'
_cod_database_code               2022908
_cod_database_fobs_code          2022908
_shelx_hkl_checksum              52578
_shelx_res_checksum              26624