High thermal durability of a layered Cs4CoII[WV(CN)8]Cl3 framework: crystallographic and 133Cs NMR spectroscopic studies
Nakabayashi, Koji; Chorazy, Szymon; Miyamoto, Yasuto; Fujimoto, Takashi; Yazawa, Koji; Takahashi, Daisuke; Sieklucka, Barbara; Ohkoshi, Shin-ichi; CrystEngComm 18 (2016) 9236–; doi:10.1039/C6CE01363E

data_7226050
_publ_section_title
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 High thermal durability of a layered Cs4CoII[WV(CN)8]Cl3 framework:
 crystallographic and 133Cs NMR spectroscopic studies
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9236
_journal_paper_doi               10.1039/C6CE01363E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C8 Cl3 Co Cs4 N8 W'
_chemical_formula_weight         1088.93
_chemical_name_systematic
;
 ?
;
_chemical_temperature_decomposition 523
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-22 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4270(10)
_cell_length_b                   13.7850(10)
_cell_length_c                   16.8140(10)
_cell_measurement_reflns_used    6238
_cell_measurement_temperature    400(2)
_cell_measurement_theta_max      32.36
_cell_measurement_theta_min      1.86
_cell_volume                     2174.3(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    PYMOL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      400(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22865
_diffrn_reflns_theta_full        32.36
_diffrn_reflns_theta_max         32.36
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    13.027
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_correction_T_min  0.4221
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    3.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.599
_refine_diff_density_min         -4.272
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         8409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.6881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                6238
_reflns_number_total             8409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01363e2.cif
_cod_data_source_block           p21_n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '523 K
(dec.)'. The value '523 K (dec.)' was changed to '523'.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226049--7226051.cif.
;
_cod_database_code               7226050
_shelx_res_checksum              41314