Strontium diibuprofenate dihydrate, strontium malonate sesquihydrate, strontium diascorbate dihydrate and strontium 2-oxidobenzoate hydrate at 120K
Kenny Stahl; Jens E.T. Andersen; Stephan Christgau; Acta Crystallographica Section C 62 (2006) m144–m149; doi:10.1107/S0108270106005464

data_2015271
_publ_section_title
;
 Strontium diibuprofenate dihydrate, strontium malonate sesquihydrate,
 strontium diascorbate dihydrate and strontium 2-oxidobenzoate hydrate
 at 120K
;
_journal_coeditor_code           SK1898
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m144
_journal_page_last               m149
_journal_paper_doi               10.1107/S0108270106005464
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sr (C6 H7 O6)2 (H2 O)2]'
_chemical_formula_moiety         'Sr 2+, 2C6 H7 O6 -, 2H2 O'
_chemical_formula_sum            'C12 H18 O14 Sr'
_chemical_formula_weight         473.88
_chemical_name_common            'Strontium diascorbate dihydrate'
_chemical_name_systematic
;
catena-Poly[[diaqua(ascorbato)strontium(II)]-\m-ascorbato]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4358(5)
_cell_length_b                   16.1040(13)
_cell_length_c                   8.3646(7)
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      2.53
_cell_volume                     825.90(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10978
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.93
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.4546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.281
_refine_ls_abs_structure_details 'Flack (1983), 2035 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.017(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                4507
_reflns_number_total             4728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1898.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2015271
_cod_database_fobs_code          2015271