Poly[diaqua(μ~4~-carboxylatomethylphosphonato)(μ~4~-carboxymethylphosphonato)pentadecamethylpentatin(IV)]
Boye, Mouhamadou Sembene; Diasse-Sarr, Aminata; Grosjean, Arnaud; Guionneau, Philippe; Acta Crystallographica Section E 69 (2013) m110–m111; doi:10.1107/S1600536813000676

data_2237375
_publ_section_title
;
 Poly[diaqua(\m~4~-carboxylatomethylphosphonato)(\m~4~-carboxymethylphosphonato)pentadecamethylpentatin(IV)]
;
_journal_coeditor_code           PV2611
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m110
_journal_page_last               m111
_journal_paper_doi               10.1107/S1600536813000676
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Sn5 (C H3)15 (C2 H2 O5 P) (C2 H3 O5 P) (H2 O)2]'
_chemical_formula_moiety         'C19 H54 O12 P2 Sn5'
_chemical_formula_sum            'C19 H54 O12 P2 Sn5'
_chemical_formula_weight         1130.01
_chemical_name_systematic
;
Poly[diaqua(\m~4~-carboxylatomethylphosphonato)(\m~4~-
carboxymethylphosphonato)pentadecamethylpentatin(IV)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6939(2)
_cell_length_b                   13.1689(3)
_cell_length_c                   25.9575(5)
_cell_measurement_reflns_used    34199
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.73
_cell_measurement_theta_min      1.00
_cell_volume                     3979.61(15)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2003)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans with \k ofset'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            15302
_diffrn_reflns_theta_full        33.75
_diffrn_reflns_theta_max         33.75
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.218
_exptl_absorpt_correction_T_max  0.6439
_exptl_absorpt_correction_T_min  0.4258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.850
_refine_ls_extinction_coef       0.00041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+4.2723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                7236
_reflns_number_total             7932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2611.cif
_cod_data_source_block           I
_cod_original_cell_volume        3979.61(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237375
_cod_database_fobs_code          2237375