#------------------------------------------------------------------------------ #$Date: 2015-04-02 13:22:18 +0200 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003278.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_2003278 loop_ _publ_author_name 'Macdonald, A. L.' 'Murray, A.' 'Freer, A. A.' 'Henderson, K.' _publ_section_title ; Lithium and Caesium Hydrogen Glutarate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 404 _journal_page_last 406 _journal_paper_doi 10.1107/S0108270194005524 _journal_volume 51 _journal_year 1995 _chemical_compound_source ; Glutaric acid/caesium carbonate (1mol:0.5mol) dissolved in water yields crystals on standing ; _chemical_formula_moiety 'C5 H7 O4,Cs' _chemical_formula_sum 'C5 H7 Cs O4' _chemical_formula_weight 263.8 _space_group_IT_number 10 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2y' _symmetry_space_group_name_H-M 'P 1 2/m 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 103.02(1) _cell_angle_gamma 90. _cell_formula_units_Z 12 _cell_length_a 13.222(2) _cell_length_b 18.633(3) _cell_length_c 10.092(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 15 _cell_measurement_theta_min 12 _cell_volume 2422.4(7) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 2452 _diffrn_reflns_theta_max 26 _diffrn_standards_decay_% <2 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 3.76 _exptl_absorpt_correction_type ' empirical (Walker & Stuart, 1983)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.815 _exptl_crystal_description Plate _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.73 _refine_diff_density_min -1.35 _refine_ls_goodness_of_fit_obs 2.4 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 141 _refine_ls_number_reflns 2116 _refine_ls_R_factor_obs 0.029 _refine_ls_shift/esd_max 0.35 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/\s^2^(F~o~) _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.043 _reflns_number_observed 2116 _reflns_number_total 2452 _reflns_observed_criterion I>3\s~I~ _[local]_cod_data_source_file mu1051.cif _[local]_cod_data_source_block mu1051_structure_2_of_2 _[local]_cod_cif_authors_sg_H-M 'C 1 2/m 1' _[local]_cod_cif_authors_sg_Hall '-C 2y' _[local]_cod_chemical_formula_sum_orig 'C5 H7 Cs1 O4' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w=1/\s^2^(F~o~)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/\s^2^(F~o~)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2422.60(10) _cod_database_code 2003278 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,-y,z -x,+y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cs(1) .50000 .24715(2) .00000 .040 Cs(2) .30494(2) .23486(2) .32885(2) .042 O(1) .2738(2) .1926(1) -.0434(3) .045 O(2) .1816(2) .1397(1) .0865(3) .051 O(3) .3593(2) .3597(2) .5533(3) .051 O(4) .4857(2) .3075(1) .7045(3) .041 O(5) .4728(3) .1378(2) .2347(3) .054 O(6) .5981(2) .1935(1) .3783(3) .049 C(1) .2383(3) .1365(2) .0090(4) .036 C(2) .2786(4) .0668(2) -.0337(5) .047 C(3) .2367(5) .0000(2) .0180(7) .050 C(4) .4365(3) .3632(2) .6441(4) .036 C(5) .4824(4) .4331(2) .7031(5) .046 C(6) .4242(5) .5000(2) .6462(7) .044 C(7) .5519(3) .1367(2) .3246(4) .036 C(8) .6023(3) .0672(2) .3808(5) .042 C(9) .5507(5) .0000 .3141(6) .042 H(01) .2500 .2500 .0000 ? H(04) .4459 .2646 .6706 ? H(21) .3490 .0615 -.0082 ? H(22) .2704 .0665 -.1271 ? H(31) .2559 .0000 .0977 ? H(32) .1618 .0000 -.0016 ? H(51) .4984 .4323 .7968 ? H(52) .5500 .4343 .6802 ? H(61) .4164 .5000 .5683 ? H(62) .3692 .5000 .6674 ? H(81) .6033 .0640 .4786 ? H(82) .6748 .0660 .3907 ? H(91) .4853 .0000 .3340 ? H(92) .5480 .0000 .2146 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O(1) C(1) O(2) . 123.9(4) yes O(2) C(1) C(2) . 122.9(4) yes C(2) C(3) C(2) 3_555 111.9(5) yes O(3) C(4) C(5) . 123.0(4) yes C(4) C(5) C(6) . 116.1(4) yes O(5) C(7) O(6) . 123.2(4) yes O(6) C(7) C(8) . 115.0(4) yes C(8) C(9) C(8) 3_555 111.8(5) yes O(1) C(1) C(2) . 113.1(4) yes C(1) C(2) C(3) . 115.7(5) yes O(3) C(4) O(4) . 124.0(4) yes O(4) C(4) C(5) . 113.0(4) yes C(5) C(6) C(5) 3_565 111.5(5) yes O(5) C(7) C(8) . 121.8(4) yes C(7) C(8) C(9) . 115.3(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cs(1) O(1) 3.097(3) no Cs(1) O(4) 3.152(3) no Cs(1) O(2) 3.164(3) no Cs(1) O(5) 3.207(4) no Cs(2) O(1) 3.139(3) no Cs(2) O(3) 3.226(3) no Cs(2) O(4) 3.165(3) no Cs(2) O(6) 3.189(3) no Cs(2) O(2) 3.157(3) no Cs(2) O(3) 3.212(3) no Cs(2) O(5) 3.168(4) no Cs(2) O(6) 3.043(4) no O(1) C(1) 1.305(5) yes O(2) C(1) 1.202(6) yes O(3) C(4) 1.210(6) yes O(4) C(4) 1.302(5) yes O(5) C(7) 1.221(5) yes O(6) C(7) 1.280(5) yes C(1) C(2) 1.502(6) yes C(2) C(3) 1.503(6) yes C(4) C(5) 1.501(6) yes C(5) C(6) 1.509(6) yes C(7) C(8) 1.507(6) yes C(8) C(9) 1.510(6) yes