Unusual structural changes going from Li+ to Cs+ in [W(CN)6(bpy)]2− ion salts: the Na+ case
Hodorowicz, Maciej; Jurowska, Anna; Szklarzewicz, Janusz; CrystEngComm 23 (2021) 4301–4311; doi:10.1039/D1CE00328C

data_7242714
_publ_section_title
;
 Unusual structural changes going from Li+ to Cs+ in
 [W(CN)6(bpy)]2&#x2212; ion salts: the Na+ case
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4301
_journal_page_last               4311
_journal_paper_doi               10.1039/D1CE00328C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C18 H11 N9 Na2 O4.9 W'
_chemical_formula_weight         661.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-12-03 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                94.3490(10)
_cell_angle_beta                 99.660(2)
_cell_angle_gamma                98.2060(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5595(2)
_cell_length_b                   9.86220(10)
_cell_length_c                   13.8861(3)
_cell_measurement_temperature    130(2)
_cell_volume                     1137.75(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.877
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39905
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.170
_diffrn_reflns_theta_min         2.097
_exptl_absorpt_coefficient_mu    5.165
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.204
_refine_diff_density_min         -3.048
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0819P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6231
_reflns_number_total             7030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00328c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242713--7242714.cif.'
_cod_original_formula_sum        'C18 H11 N9 Na2 O4.90 W'
_cod_database_code               7242714
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.425
_shelx_estimated_absorpt_t_max   0.782
_shelx_res_checksum              29729
_shelx_hkl_checksum              54514