Sandwich-like octacyanometalate-based cadmium assemblies with the 4,4′-dipyridyl sulfide ligand
Yang, Dan; Zhou, Hu; Yuan, Ai-Hua; Li, Yi-Zhi; CrystEngComm 16 (2014) 8344–; doi:10.1039/C4CE00965G

data_7217158
_publ_section_title
;
 Sandwich-like octacyanometalate-based cadmium assemblies with the
 4,4&#x2032;-dipyridyl sulfide ligand
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8344
_journal_paper_doi               10.1039/C4CE00965G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C66 H48 Cd3 N26 O4 S5 W2, 4(H2 O)'
_chemical_formula_sum            'C66 H56 Cd3 N26 O8 S5 W2'
_chemical_formula_weight         2206.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.534(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.855(5)
_cell_length_b                   11.8053(15)
_cell_length_c                   18.885(2)
_cell_measurement_temperature    100(2)
_cell_volume                     8169.4(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29852
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    3.768
_exptl_absorpt_correction_T_max  0.7044
_exptl_absorpt_correction_T_min  0.5195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.259
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.000049(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0376P)^2^+103.7522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                6473
_reflns_number_total             7656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00965g2.cif
_cod_data_source_block           2(yd064)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217156--7217159.cif.
;
_cod_original_cell_volume        8169.3(18)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7217158