#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/52/2015272.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_2015272 loop_ _publ_author_name 'Kenny Stahl' 'Jens E.T. Andersen' 'Stephan Christgau' _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 '[Sr (C7 H4 O3) (H2 O)]' _chemical_formula_moiety 'Sr 2+, C7 H4 O3 2-, H2 O' _chemical_formula_sum 'C7 H6 O4 Sr' _chemical_formula_weight 241.74 _chemical_name_common 'Strontium 2-oxidobenzoate hydrate' _chemical_name_systematic ; Poly[aqua-\m-2-oxidobenzoato-strontium(II)] ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 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 109.755(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.0993(4) _cell_length_b 22.808(2) _cell_length_c 6.9811(6) _cell_measurement_reflns_used 4077 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 30.40 _cell_measurement_theta_min 3.23 _cell_volume 764.15(11) _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 0.934 _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 0.0398 _diffrn_reflns_av_sigmaI/netI 0.0359 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 10002 _diffrn_reflns_theta_full 29.50 _diffrn_reflns_theta_max 30.85 _diffrn_reflns_theta_min 3.23 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 7.022 _exptl_absorpt_correction_T_max 0.8723 _exptl_absorpt_correction_T_min 0.4398 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Sheldrick, 2002) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.101 _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 472 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.871 _refine_diff_density_min -1.003 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 115 _refine_ls_number_reflns 2251 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.076 _refine_ls_R_factor_all 0.0475 _refine_ls_R_factor_gt 0.0376 _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^)+(0.0573P)^2^+0.1094P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0878 _refine_ls_wR_factor_ref 0.0920 _reflns_number_gt 1917 _reflns_number_total 2251 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1898.cif _[local]_cod_data_source_block IV _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_database_code 2015272 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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_ _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 0.21082(5) 0.023582(11) 0.79827(4) 0.00859(10) Uani d . 1 O O1 0.1711(4) 0.04870(9) 0.4455(3) 0.0124(4) Uani d . 1 O O2 0.2722(4) 0.01515(9) 0.1812(3) 0.0116(4) Uani d . 1 O O3 0.6267(4) 0.07957(8) 0.0468(3) 0.0110(4) Uani d . 1 C C1 0.4460(6) 0.11029(12) 0.3122(4) 0.0101(5) Uani d . 1 C C2 0.6007(6) 0.11929(12) 0.1780(4) 0.0103(5) Uani d . 1 C C3 0.7369(6) 0.17410(13) 0.1914(5) 0.0156(6) Uani d . 1 H H3 0.8377 0.1814 0.1050 0.019 Uiso calc R 1 C C4 0.7254(7) 0.21696(14) 0.3274(5) 0.0192(7) Uani d . 1 H H4 0.8188 0.2522 0.3320 0.023 Uiso calc R 1 C C5 0.5744(7) 0.20779(13) 0.4587(5) 0.0162(6) Uani d . 1 H H5 0.5679 0.2365 0.5517 0.019 Uiso calc R 1 C C6 0.4350(6) 0.15527(13) 0.4476(5) 0.0134(6) Uani d . 1 H H6 0.3304 0.1494 0.5323 0.016 Uiso calc R 1 C C7 0.2914(6) 0.05545(13) 0.3132(4) 0.0107(5) Uani d . 1 O O4 -0.0506(5) 0.11408(9) 0.8271(4) 0.0169(4) Uani d D 1 H H4A -0.148(7) 0.1349(16) 0.734(5) 0.025 Uiso d D 1 H H4B -0.164(7) 0.1041(17) 0.881(6) 0.025 Uiso d 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 0.00914(15) 0.01337(15) 0.00278(14) -0.00060(9) 0.00138(10) 0.00005(8) O1 0.0150(10) 0.0183(10) 0.0049(9) -0.0021(8) 0.0048(8) 0.0000(8) O2 0.0127(10) 0.0143(10) 0.0070(10) -0.0019(7) 0.0024(8) -0.0025(7) O3 0.0114(10) 0.0141(9) 0.0080(10) -0.0013(7) 0.0040(8) -0.0015(7) C1 0.0100(12) 0.0135(12) 0.0061(12) -0.0003(10) 0.0017(10) -0.0003(10) C2 0.0106(12) 0.0131(12) 0.0063(12) 0.0009(10) 0.0017(10) 0.0007(10) C3 0.0159(14) 0.0154(14) 0.0189(16) -0.0031(11) 0.0102(13) -0.0013(11) C4 0.0229(16) 0.0149(14) 0.0189(16) -0.0032(11) 0.0059(14) -0.0023(12) C5 0.0177(15) 0.0154(14) 0.0142(15) 0.0030(11) 0.0039(12) -0.0029(11) C6 0.0140(13) 0.0177(14) 0.0093(13) 0.0011(10) 0.0049(11) -0.0022(10) C7 0.0091(12) 0.0162(13) 0.0055(13) 0.0015(10) 0.0007(10) 0.0033(9) O4 0.0174(11) 0.0196(11) 0.0153(11) 0.0018(9) 0.0077(9) 0.0041(9) 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 O1 . 2.469(2) yes Sr1 O4 . 2.502(2) yes Sr1 O3 1_556 2.579(2) yes Sr1 O2 1_556 2.591(2) yes Sr1 O3 3_656 2.605(2) yes Sr1 O2 3_556 2.666(2) yes Sr1 O1 3_556 2.677(2) yes Sr1 O2 3_656 2.738(2) yes O1 C7 . 1.279(3) no O2 C7 . 1.282(3) no O3 C2 . 1.326(3) no C1 C6 . 1.409(4) no C1 C2 . 1.429(4) no C1 C7 . 1.480(4) no C2 C3 . 1.418(4) no C3 C4 . 1.378(4) no C3 H3 . 0.9300 no C4 C5 . 1.398(4) no C4 H4 . 0.9300 no C5 C6 . 1.382(4) no C5 H5 . 0.9300 no C6 H6 . 0.9300 no O4 H4A . 0.821(19) no O4 H4B . 0.823(18) no 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 C6 C1 C2 119.4(3) no C6 C1 C7 118.0(2) no C2 C1 C7 122.5(2) no O3 C2 C3 119.1(2) no O3 C2 C1 124.1(2) no C3 C2 C1 116.7(3) no C4 C3 C2 122.5(3) no C4 C3 H3 118.8 no C2 C3 H3 118.8 no C3 C4 C5 120.5(3) no C3 C4 H4 119.8 no C5 C4 H4 119.8 no C6 C5 C4 118.7(3) no C6 C5 H5 120.7 no C4 C5 H5 120.7 no C5 C6 C1 122.2(3) no C5 C6 H6 118.9 no C1 C6 H6 118.9 no O1 C7 O2 119.6(3) no O1 C7 C1 119.4(3) no O2 C7 C1 120.9(2) no H4A O4 H4B 101(4) 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 O4 H4B O3 1_456 0.823(18) 1.90(2) 2.718(3) 170(4) yes _cod_database_fobs_code 2015272 _journal_paper_doi 10.1107/S0108270106005464