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_2015270
_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 (C3 H2 O4) (H2 O)1.5]'
_chemical_formula_moiety         'Sr 2+, C3 H2 O4 2-, 1.5(H2 O)'
_chemical_formula_sum            'C3 H5 O5.5 Sr'
_chemical_formula_weight         216.69
_chemical_name_common            'Strontium malonate sesquihydrate'
_chemical_name_systematic
;
Poly[\m-aqua-diaquadi-\m-malonato-distrontium(II)]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.3345(9)
_cell_length_b                   7.3458(5)
_cell_length_c                   11.5075(7)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      2.97
_cell_volume                     1160.55(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.941
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7363
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.72
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.248
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.485
_refine_ls_extinction_coef       0.0044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.6829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                1630
_reflns_number_total             1708
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;

2017-07-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C6 H10 O11 Sr2'
_cod_original_formula_weight         433.38
_cod_original_formula_moiety         '2Sr 2+, 2C3 H2 O4 2-, 3H2 O'
_cod_original_formula_iupac          '[Sr2 (C3 H2 O4)2 (H2 O)3]'
_cod_original_formula_units_Z            4
_cod_data_source_file            sk1898.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015270
_cod_database_fobs_code          2015270