Poly[(acetone)tetraaqua[μ~6~-ethyl (dichloromethylene)diphosphonato][μ~5~-ethyl (dichloromethylene)diphosphonato]tribarium(II)]
Jokiniemi, Jonna; Peräniemi, Sirpa; Vepsäläinen, Jouko; Ahlgrén, Markku; Acta Crystallographica Section C 65 (2009) m165–m167; doi:10.1107/S0108270109010166

data_2017060
_publ_section_title
;
 Poly[(acetone)tetraaqua[\m~6~-ethyl
 (dichloromethylene)diphosphonato][\m~5~-ethyl
 (dichloromethylene)diphosphonato]tribarium(II)]
;
_journal_coeditor_code           LN3125
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m165
_journal_page_last               m167
_journal_paper_doi               10.1107/S0108270109010166
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ba3 (C3 H5 Cl2 O6 P2)2 (C3 H6 O) (H2 O)4]'
_chemical_formula_moiety         'C9 H24 Ba3 Cl4 O17 P4'
_chemical_formula_sum            'C9 H24 Ba3 Cl4 O17 P4'
_chemical_formula_weight         1081.98
_chemical_name_systematic
;Poly[acetonetetraaqua[\m~6~-ethyl
 (dichloromethylene)diphosphonato][\m~5~-ethyl
(dichloromethylene)diphosphonato]tribarium(II)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.635(3)
_cell_length_b                   9.814(2)
_cell_length_c                   19.495(4)
_cell_measurement_reflns_used    41896
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.96
_cell_volume                     3003.4(12)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius,1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41896
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    4.524
_exptl_absorpt_correction_T_max  0.8054
_exptl_absorpt_correction_T_min  0.5502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.987
_refine_diff_density_min         -0.917
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^+11.7367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                5446
_reflns_number_total             5887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3125.cif
_cod_data_source_block           I
_cod_original_cell_volume        3003.5(10)
_cod_database_code               2017060
_cod_database_fobs_code          2017060