<i>catena</i>-Poly[[diaqua(1,4,7,10,13,16-hexaoxacyclooctadecane)barium(II)]-μ-cyano-[dicyanoplatinum(II)]-μ-cyano]
Olmstead, Marilyn M.; Lee, Moses A.; Stork, Jay R.; Acta Crystallographica Section E 61 (2005) m1048–m1050; doi:10.1107/S1600536805013887

data_2205910
_publ_section_title
<i>catena</i>-Poly[[diaqua(1,4,7,10,13,16-hexaoxacyclooctadecane)barium(II)]-\m-cyano-[dicyanoplatinum(II)]-\m-cyano]
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1048
_journal_page_last               m1050
_journal_paper_doi               10.1107/S1600536805013887
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ba Pt (C N)4 (C12 H24 O6) (H2 O)2]'
_chemical_formula_moiety         'C16 H28 Ba N4 O8 Pt'
_chemical_formula_sum            'C16 H28 Ba N4 O8 Pt'
_chemical_formula_weight         736.85
_chemical_name_systematic
;
catena-Poly[[diaqua(1,4,7,10,13,16-hexaoxacyclooctadecane)barium(II)]-
\m-cyano-[dicyanoplatinum(II)]-\m-cyano]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.8458(6)
_cell_length_b                   17.0539(9)
_cell_length_c                   25.9179(13)
_cell_measurement_reflns_used    7898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.4
_cell_volume                     4793.9(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(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 APEX'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            62537
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.508
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         7316
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0044P)^2^+6.6164P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                6160
_reflns_number_total             7316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6494.cif
_cod_data_source_block           I
_cod_database_code               2205910
_cod_database_fobs_code          2205910