#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/38/2013842.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_2013842 loop_ _publ_author_name 'Kolitsch, Uwe' _publ_section_title ; RbCr^III^(C~2~O~4~)~2~·2H~2~O, Cs~2~Mg(C~2~O~4~)~2~·4H~2~O and Rb~2~Cu^II^(C~2~O~4~)~2~·2H~2~O: three new complex oxalate hydrates ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m129 _journal_page_last m133 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Rb Cr (C2 O4)2 (H2 O)2]' _chemical_formula_moiety 'C4 H4 Cr O10 Rb' _chemical_formula_sum 'C4 H4 Cr O10 Rb' _chemical_formula_weight 349.54 _chemical_name_common 'Rubidium chromium(III) oxalate dihydrate' _chemical_name_systematic ; Diaquabis(\m-oxalato)chromium(III)rubidium(I) ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 92.46(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.6390(10) _cell_length_b 7.3130(10) _cell_length_c 10.078(2) _cell_measurement_reflns_used 752 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.03 _cell_measurement_theta_min 2.04 _cell_volume 488.85(14) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor 1997)' _computing_data_collection 'COLLECT (Nonius, 2002)' _computing_data_reduction 'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK' _computing_molecular_graphics 'ATOMS (Dowty, 1999) and ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Nonius KappaCCD area-detector' _diffrn_measurement_method '\y and \w' _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 0.0120 _diffrn_reflns_av_sigmaI/netI 0.0175 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 1410 _diffrn_reflns_theta_full 30.05 _diffrn_reflns_theta_max 30.05 _diffrn_reflns_theta_min 4.05 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.159 _exptl_absorpt_correction_T_max 0.837 _exptl_absorpt_correction_T_min 0.372 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(HKL SCALEPACK; Otwinowski & Minor, 1997)' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 2.375 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 338 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.429 _refine_diff_density_min -0.955 _refine_ls_extinction_coef 0.022(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 47 _refine_ls_number_reflns 759 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.122 _refine_ls_R_factor_all 0.0239 _refine_ls_R_factor_gt 0.0217 _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^)+(0.036P)^2^+0.23P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0583 _refine_ls_wR_factor_ref 0.0602 _reflns_number_gt 708 _reflns_number_total 759 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1664.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/m' _cod_database_code 2013842 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _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 _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Rb 0.0000 0.5000 0.5000 0.02849(15) Uani d S 1 . . Rb Cr 0.5000 0.5000 0.0000 0.01441(14) Uani d S 1 . . Cr O1 0.43538(15) 0.32232(13) 0.13719(10) 0.0204(2) Uani d . 1 . . O OW2 0.2128(2) 0.5000 -0.06230(18) 0.0254(3) Uani d S 1 . . O O3 0.31678(19) 0.30771(17) 0.34099(12) 0.0340(3) Uani d . 1 . . O C 0.3731(2) 0.3934(2) 0.24689(14) 0.0208(3) Uani d . 1 . . C H 0.165(4) 0.415(3) -0.102(2) 0.055(7) Uiso d . 1 . . H 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 Rb 0.0371(2) 0.02514(19) 0.0239(2) 0.000 0.00899(12) 0.000 Cr 0.0168(2) 0.0104(2) 0.0163(2) 0.000 0.00376(15) 0.000 O1 0.0274(5) 0.0133(4) 0.0208(5) -0.0010(4) 0.0058(4) 0.0014(3) OW2 0.0215(7) 0.0145(6) 0.0397(9) 0.000 -0.0045(6) 0.000 O3 0.0466(7) 0.0302(6) 0.0263(6) 0.0014(5) 0.0133(5) 0.0084(5) C 0.0234(6) 0.0194(6) 0.0199(6) -0.0002(5) 0.0030(5) 0.0018(5) 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 Rb O3 4_556 2.9906(13) yes Rb O3 8_455 2.9906(13) no Rb O3 7_556 2.9906(13) no Rb O3 3_455 2.9906(13) no Rb O3 2_556 3.0426(14) yes Rb O3 5_566 3.0426(14) no Rb O3 . 3.0426(14) no Rb O3 6_565 3.0426(14) no Cr O1 6_565 1.9583(10) yes Cr O1 . 1.9583(10) no Cr O1 2_655 1.9583(10) no Cr O1 5_665 1.9583(10) no Cr OW2 . 1.9816(15) yes Cr OW2 5_665 1.9816(15) no O1 C . 1.3047(17) yes O3 C . 1.2093(17) yes C C 6_565 1.559(3) yes OW2 H . 0.80(2) no 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb -0.9393 2.9676 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Cr O1 6_565 . 83.14(6) no O1 Cr O1 6_565 2_655 180.00(4) no O1 Cr O1 . 2_655 96.86(6) no O1 Cr O1 6_565 5_665 96.86(6) no O1 Cr O1 . 5_665 180.00(6) no O1 Cr O1 2_655 5_665 83.14(6) no O1 Cr OW2 6_565 . 89.24(5) no O1 Cr OW2 . . 89.24(5) no O1 Cr OW2 2_655 . 90.76(5) no O1 Cr OW2 5_665 . 90.76(5) no O1 Cr OW2 6_565 5_665 90.76(5) no O1 Cr OW2 . 5_665 90.76(5) no O1 Cr OW2 2_655 5_665 89.24(5) no O1 Cr OW2 5_665 5_665 89.24(5) no OW2 Cr OW2 . 5_665 180.0 no O3 C O1 . . 125.31(14) yes O3 C C . 6_565 121.21(9) yes O1 C C . 6_565 113.47(8) yes Rb OW2 H 1_554 . 54.4(17) no H OW2 H . 6_565 102(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 OW2 H O1 7 0.80(2) 1.88(2) 2.6514(13) 160(2) yes