Poly[[tri-μ-aqua-dodecaaquatris(μ~3~-1-hydroxyethylidene-1,1-diphosphonato)tricalcium(II)tripalladium(II)] pentahydrate]
Kutsenko, Irina P.; Kozachkova, Alexandra N.; Tsaryk, Natalia V.; Pekhnyo, Vasily I.; Rusanova, Julia A.; Acta Crystallographica Section E 70 (2014) m291–m292; doi:10.1107/S1600536814015189

data_2239769
_publ_section_title
;
 Poly[[tri-\m-aqua-dodecaaquatris(\m~3~-1-hydroxyethylidene-1,1-diphosphonato)tricalcium(II)tripalladium(II)]
 pentahydrate]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m291
_journal_page_last               m292
_journal_paper_doi               10.1107/S1600536814015189
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ca Pd (C2 H4 O7 P2) (H2 O)5], 1.67H2 O'
_chemical_formula_moiety         'C2 H14 Ca O12 P2 Pd, 1.67(H2 O)'
_chemical_formula_sum            'C2 H15.667 Ca O13.667 P2 Pd'
_chemical_formula_weight         468.58
_chemical_name_systematic
'Poly[[tri-\m-aqua-dodecaaquatris(\m~3~-1-hydroxyethylidene-1,1-diphosphonato)tricalcium(II)tripalladium(II)] pentahydrate],'
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   15.9731(3)
_cell_length_b                   15.9731(3)
_cell_length_c                   18.4149(4)
_cell_measurement_temperature    296(2)
_cell_volume                     4068.91(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37638
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.8869
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+11.4857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                1410
_reflns_number_total             1774
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2239sup1.cf
_cod_data_source_block           I
_cod_database_code               2239769
_cod_database_fobs_code          2239769