Poly[[tri-μ-cyanido-cyanido(1,4,10,13-tetraoxa-7,16-diazacyclooctadecane)barium(II)platinum(II)] hemihydrate]
Olmstead, Marilyn M.; Beavers, Christine M.; Paw U, Latisha; Acta Crystallographica Section E 65 (2009) m408–m409; doi:10.1107/S1600536809008915

data_2221428
_publ_section_title
;Poly[[tri-\m-cyanido-cyanido(1,4,10,13-tetraoxa-7,16-diazacyclooctadecane)barium(II)platinum(II)]
 hemihydrate]
;
_journal_coeditor_code           LH2782
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m408
_journal_page_last               m409
_journal_paper_doi               10.1107/S1600536809008915
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ba Pt (C N)4 (C12 H26 N2 O4)], 0.5H2 O'
_chemical_formula_moiety         'C16 H26 Ba N6 O4 Pt, 0.5(H2 O)'
_chemical_formula_sum            'C16 H27 Ba N6 O4.5 Pt'
_chemical_formula_weight         707.87
_chemical_name_common
;
[Ba(diaza-18-crown-6)][Pt(CN)~4~] 0.5 H~2~O
;
_chemical_name_systematic
;
Poly[[tri-\m-cyanido-cyanido(1,4,10,13-tetraoxa-7,16-
diazacyclooctadecane)barium(II)platinum(II)] hemihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.254(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6781(4)
_cell_length_b                   14.8881(9)
_cell_length_c                   20.2325(12)
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      33.6
_cell_measurement_theta_min      2.4
_cell_volume                     2309.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), PovChem (Thiessen, 2000) and POV-Ray
(Cason <i>et al.</i>,  2004)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30095
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    7.780
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5292
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+1.2267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0316
_refine_ls_wR_factor_ref         0.0320
_reflns_number_gt                5066
_reflns_number_total             5292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2782.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C16 H27 Ba N6 O4.50 Pt'
_cod_database_code               2221428
_cod_database_fobs_code          2221428