#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2015270.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2015270 loop_ _publ_author_name 'Stahl, Kenny' 'Andersen, Jens E. T.' 'Christgau, Stephan' _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_volume 62 _journal_year 2006 _chemical_formula_iupac '[Sr2 (C3 H2 O4)2 (H2 O)3]' _chemical_formula_moiety '2Sr 2+, 2C3 H2 O4 2-, 3H2 O' _chemical_formula_sum 'C6 H10 O11 Sr2' _chemical_formula_weight 433.38 _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 4 _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) _[local]_cod_data_source_file sk1898.cif _[local]_cod_data_source_block II _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 2015270 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Sr Sr1 0.587276(8) 0.183425(15) 0.420747(9) 0.00682(6) Uani d . 1 O O5 0.5000 -0.06214(19) 0.2500 0.0107(2) Uani d SD 1 H H5 0.5347(14) -0.132(2) 0.2248(18) 0.016 Uiso d D 1 O O6 0.55766(7) 0.53002(14) 0.39529(9) 0.01319(19) Uani d D 1 H H6A 0.5016(11) 0.551(3) 0.3629(17) 0.020 Uiso d D 1 H H6B 0.5791(14) 0.617(3) 0.4375(17) 0.020 Uiso d D 1 O O1 0.59628(7) 0.26538(14) 0.20622(8) 0.01000(18) Uani d . 1 O O2 0.59520(7) 0.12878(14) 0.03327(8) 0.01064(18) Uani d . 1 O O3 0.88290(7) 0.24146(14) 0.35119(8) 0.01177(18) Uani d . 1 O O4 0.75451(7) 0.12301(15) 0.39481(9) 0.01383(19) Uani d . 1 C C1 0.63950(10) 0.18388(15) 0.13999(12) 0.0077(2) Uani d . 1 C C2 0.74886(9) 0.15711(18) 0.18314(12) 0.0099(2) Uani d . 1 H H2A 0.7785 0.2449 0.1417 0.012 Uiso calc R 1 H H2B 0.7634 0.0369 0.1581 0.012 Uiso calc R 1 C C3 0.79744(10) 0.17521(16) 0.31886(12) 0.0089(2) Uani d . 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sr1 0.00625(8) 0.00896(8) 0.00554(8) 0.00000(3) 0.00218(5) 0.00040(3) O5 0.0113(6) 0.0106(6) 0.0112(6) 0.000 0.0051(5) 0.000 O6 0.0093(4) 0.0128(5) 0.0160(4) -0.0008(4) 0.0013(4) -0.0037(4) O1 0.0095(4) 0.0130(4) 0.0084(4) 0.0018(3) 0.0039(3) 0.0006(3) O2 0.0112(4) 0.0117(4) 0.0076(4) 0.0001(3) 0.0005(3) -0.0013(3) O3 0.0088(4) 0.0161(5) 0.0098(4) -0.0022(4) 0.0017(3) -0.0016(4) O4 0.0089(4) 0.0225(5) 0.0107(4) 0.0022(4) 0.0038(3) 0.0042(4) C1 0.0071(5) 0.0077(6) 0.0080(5) -0.0011(4) 0.0018(5) 0.0016(4) C2 0.0068(5) 0.0150(6) 0.0084(5) 0.0005(4) 0.0027(4) -0.0014(4) C3 0.0082(6) 0.0094(6) 0.0092(6) 0.0021(4) 0.0023(5) -0.0007(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag H6A O6 H6B 107(2) no O1 C1 O2 122.46(12) no O1 C1 C2 120.31(11) no O2 C1 C2 117.14(11) no C1 C2 C3 116.75(10) no C1 C2 H2A 108.1 no C3 C2 H2A 108.1 no C1 C2 H2B 108.1 no C3 C2 H2B 108.1 no H2A C2 H2B 107.3 no O4 C3 O3 122.25(12) no O4 C3 C2 120.85(12) no O3 C3 C2 116.88(11) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sr1 O4 . 2.5386(10) yes Sr1 O1 . 2.5801(9) yes Sr1 O6 . 2.5839(10) yes Sr1 O3 7_656 2.5942(9) yes Sr1 O2 6_556 2.6201(10) yes Sr1 O1 2_655 2.6850(10) yes Sr1 O5 . 2.6956(9) yes Sr1 O2 2_655 2.8423(10) yes Sr1 O4 7_656 2.9836(11) yes O5 H5 . 0.824(14) no O6 H6A . 0.797(15) no O6 H6B . 0.805(15) no O1 C1 . 1.2627(15) no O2 C1 . 1.2754(16) no O3 C3 . 1.2704(16) no O4 C3 . 1.2644(16) no C1 C2 . 1.5149(18) no C2 C3 . 1.5219(18) no C2 H2A . 0.9700 no C2 H2B . 0.9700 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5 H5 O3 4_645 0.824(14) 1.902(14) 2.7165(12) 169.7(19) yes O6 H6A O3 3_455 0.797(15) 2.179(17) 2.8662(14) 144.6(19) yes O6 H6B O2 6_566 0.805(15) 2.150(16) 2.9328(14) 164.2(19) yes