One-Dimensional Collective Electronic Effects in the Helically Stacked Cs2[Ni(CN)4].H2O and Cs2[Pt(CN)4].H2O: X-ray Structure, Polarized Specular Reflectance, and ZINDO Calculations
Jeffrey B. Cornelius; Robert M. Trapp; Terry J. Delord; Frank R. Fronczek; Steven F. Watkins; Jill Jasin Orosz; Ronald L. Musselman; Inorganic Chemistry 42 (2003) 3026–3035; doi:10.1021/ic026101a

data_4313557
_publ_section_title
;
 One-Dimensional Collective Electronic Effects in the Helically Stacked
 Cs2[Ni(CN)4].H2O and Cs2[Pt(CN)4].H2O: X-ray Structure, Polarized
 Specular Reflectance, and ZINDO Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3026
_journal_page_last               3035
_journal_paper_doi               10.1021/ic026101a
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         '2(Cs +1), C4 N4 Ni -2, H2 O1'
_chemical_formula_sum            'C4 H2 Cs2 N4 Ni O'
_chemical_formula_weight         446.63
_chemical_name_systematic
; 
Cesium tetracyanonickelate(II) monohydrate
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.5260(10)
_cell_length_b                   9.5260(10)
_cell_length_c                   19.043(2)
_cell_measurement_reflns_used    2274
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      2.5
_cell_volume                     1496.5(3)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 2000)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27168
_diffrn_reflns_theta_full        35.0
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.096
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.44
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(17)
_refine_ls_extinction_coef       0.00250(7)
_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   1.119
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.017
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+1.6238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.034
_refine_ls_wR_factor_ref         0.034
_reflns_number_gt                4335
_reflns_number_total             4396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic026101asi20030128_034102.cif
_cod_data_source_block           CsNiCNcryo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 61 '
_cod_database_code               4313557