Impact of metal exchange on the electronic structure and optical properties of isostructural octa-coordinated Mo<sup>IV</sup>/Cd<sup>II</sup> and W<sup>IV</sup>/Cd<sup>II</sup> polynuclear cyanide polymers.
Mojica, R.; Avila, Y.; Morgado, P.; Vázquez, M C; Rodríguez-Hernández, J; Crespo, P. M.; Reguera, E.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15350–15358; doi:10.1039/d4dt01694g

data_7716952
_publ_section_title
;
 Impact of metal exchange on the electronic structure and optical
 properties of isostructural octa-coordinated
 Mo<sup>IV</sup>/Cd<sup>II</sup> and W<sup>IV</sup>/Cd<sup>II</sup>
 polynuclear cyanide polymers.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15350
_journal_page_last               15358
_journal_paper_doi               10.1039/d4dt01694g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C8 Cd2 N8 O4 W, 2(O)'
_chemical_formula_sum            'C8 Cd2 N8 O6 W'
_chemical_formula_weight         712.82
_chemical_name_systematic        ' Cadmium Octacyanotungstate (IV) hydrate'
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_audit_update_record
;
2024-03-21 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.81(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.8216(6)
_cell_length_b                   12.1877(5)
_cell_length_c                   13.3530(5)
_cell_measurement_temperature    300
_cell_volume                     1922.92(15)
_computing_molecular_graphics    'DIAMOND (Branderbug, 2022)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2022)'
_diffrn_ambient_temperature      300
_diffrn_detector_type            eyelink
_diffrn_measurement_device_type  D8-Advance
_diffrn_radiation_type           CuKa
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_F_000             1288.0
_pd_meas_2theta_range_inc        0.024529
_pd_meas_2theta_range_max        79.98943
_pd_meas_2theta_range_min        5.14723
_pd_meas_number_of_points        3053
_pd_proc_2theta_range_inc        0.024529
_pd_proc_2theta_range_max        79.9894
_pd_proc_2theta_range_min        5.1472
_pd_proc_ls_prof_R_factor        14.0681
_pd_proc_ls_prof_wR_expected     4.5910
_pd_proc_ls_prof_wR_factor       17.8659
_pd_proc_wavelength              1.540562
_refine_ls_goodness_of_fit_all   1.564
_refine_ls_number_parameters     1
_refine_ls_number_reflns         724
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            18.3872
_refine_ls_shift/su_max          0.002
_cod_data_source_file            d4dt01694g2.cif
_cod_data_source_block           Cd2(H2O)4[W(CN)8]2H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716952--7716953.cif.
;
_cod_original_cell_volume        1922.9(7)
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               7716952