Crystal structure of barium dichloridetetracyanoplatinate(IV) hydrate, Ba[Pt(CN)4]Cl2 · 4.5H2O
Claus Mühle; Jürgen Nuss; Martin Jansen; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 625–; doi:

data_8103060
_publ_section_title
;
 Crystal structure of barium dichloridetetracyanoplatinate(IV) hydrate,
 Ba[Pt(CN)4]Cl2 &#x00B7; 4.5H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              625
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C4 H9 Ba Cl2 N4 O4.5 Pt'
_chemical_formula_weight         588.48
_chemical_name_systematic
'barium dichloridetetracyanoplatinate(IV) hydrate'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7430(6)
_cell_length_b                   9.7430(6)
_cell_length_c                   16.0877(10)
_cell_measurement_reflns_used    4584
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.75
_cell_measurement_theta_min      2.44
_cell_volume                     1527.14(16)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SAINT32 (Bruker AXS)'
_computing_molecular_graphics    'ATOMS (Dowty, 2005) [5]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008) [4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008) [4]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART APEX, Bruker AXS'
_diffrn_measurement_method       \wscans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12248
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.070
_exptl_absorpt_correction_T_max  0.3782
_exptl_absorpt_correction_T_min  0.1523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 absorption correction with SADABS,
 G. M. Sheldrick, Bruker AXS, Inc. Madison, WI (1998).
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.187
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         1002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+3.5949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                944
_reflns_number_total             1002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710056.cff
_cod_data_source_block           mue48_0m
_cod_original_formula_sum        'C4 H9 Ba Cl2 N4 O4.50 Pt'
_cod_database_code               8103060