Polymeric strontium ranelate nonahydrate
Stahl, Kenny; Frankaer, Christian G.; Raffalt, Anders C.; Sørensen, Søren R.; Andersen, Jens E. T.; Acta Crystallographica Section E 67 (2011) m471–m472; doi:10.1107/S1600536811010099

data_2229832
_publ_section_title
;
 Polymeric strontium ranelate nonahydrate
;
_journal_coeditor_code           SI2343
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m471
_journal_page_last               m472
_journal_paper_doi               10.1107/S1600536811010099
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sr2 (C12 H6 N2 O8 S) (H2 O1)5], 3.79H2 O'
_chemical_formula_moiety         'C12 H6 N2 O8 S, 2Sr, 8.79(H2 O)'
_chemical_formula_sum            'C12 H23.58 N2 O16.79 S Sr2'
_chemical_formula_weight         671.84
_chemical_name_common
;
Strontium ranelate nonahydrate
;
_chemical_name_systematic
;
Poly[[\m-aqua-tetraaqua{\m-5-[bis(carboxylatomethyl)amino]-3-
carboxylatomethyl-4-cyanothiophene-2-carboxylato}distrontium(II)]
tetrahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                109.8800(10)
_cell_angle_beta                 97.1480(10)
_cell_angle_gamma                105.3210(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3585(3)
_cell_length_b                   12.3865(5)
_cell_length_c                   12.6474(5)
_cell_measurement_reflns_used    6752
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.60
_cell_volume                     1154.00(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scan, frame data integration'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17404
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.795
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             671.8
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6617
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                5375
_reflns_number_total             6617
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2343.cif
_cod_data_source_block           I
_cod_database_code               2229832
_cod_database_fobs_code          2229832