Crystal Engineering in [(12C4)~2~Na][Cd(SCN)~3~]: First Example of an Anionic Cadmium Thiocyanate Coordination Solid with a Sandwich [(12C4)~2~Na]^+^ Cation as Spacer/Controller, Resulting in a hexagonal Arrangement of Antiparallel Zigzag [Cd(SCN)~3~]~\ιnfty~ Chains
Hong Zhang; Ximin Wang; Kecong Zhang; Boon K. Teo; Inorganic Chemistry 37 (1998) 3490–3496; doi:10.1021/ic971487o

data_4322876
_publ_contact_author
; Prof. Boon K. Teo
 Department of Chemistry
 University of Illinois at Chicago
 Chicago, Il 60607
;
_publ_contact_author_email       ' hong@hugh.chem.uic.edu '
_publ_contact_author_fax         ' 312 996-9422* '
_publ_contact_author_phone       ' 312 996-9422 '
_publ_section_title
;
 Crystal Engineering in [(12C4)~2~Na][Cd(SCN)~3~]: First Example of an
 Anionic Cadmium Thiocyanate Coordination Solid with a Sandwich
 [(12C4)~2~Na]^+^ Cation as Spacer/Controller, Resulting in a hexagonal
 Arrangement of Antiparallel Zigzag [Cd(SCN)~3~]~\\infty~ Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3490
_journal_page_last               3496
_journal_paper_doi               10.1021/ic971487o
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C19 H32 Cd N3 Na O8 S3'
_chemical_formula_weight         662.06
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.520(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   13.204(2)
_cell_length_b                   10.692(2)
_cell_length_c                   21.036(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      19.97
_cell_measurement_theta_min      13.26
_cell_volume                     2956.0(7)
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6406
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        3.698
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.0353
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.69330
_refine_diff_density_min         -0.99850
_refine_ls_extinction_coef       '1.4006 \\times 10^-6^'
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.920
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0660
_refine_ls_shift/esd_max         0.35690
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0990
_reflns_number_observed          4003
_reflns_number_total             6134
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic971487o.cif
_cod_data_source_block           IC971487O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2956.0(6)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'Cd1 Na1 S3 N3 O8 C19 H32'
_cod_database_code               4322876