#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014666.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_2014666 loop_ _publ_author_name 'Bacsa, John' 'Eve, Desmond' 'Dunbar, Kim R.' _publ_section_title ; catena-Poly[[diaquacobalt(II)]-\m-oxalato] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m58 _journal_page_last m60 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Co (C2 O4) (H2 O)2]' _chemical_formula_moiety 'C2 H4 Co O6' _chemical_formula_sum 'C2 H4 Co O6' _chemical_formula_weight 182.98 _chemical_name_common 'cobalt oxalate dihydrate' _chemical_name_systematic ; catena-Poly[[diaquacobalt(II)]-\m-oxalato] ; _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 geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 126.155(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.707(2) _cell_length_b 5.4487(10) _cell_length_c 9.6477(19) _cell_measurement_reflns_used 1356 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 27.425 _cell_measurement_theta_min 3.481 _cell_volume 496.89(17) _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction SAINT _computing_molecular_graphics 'X-SEED (Barbour, 2001)' _computing_publication_material 'Please provide missing information' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker SMART APEX CCD area-detector' _diffrn_measurement_method '\w and \f' _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 0.0197 _diffrn_reflns_av_sigmaI/netI 0.0280 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1722 _diffrn_reflns_theta_full 27.43 _diffrn_reflns_theta_max 27.43 _diffrn_reflns_theta_min 4.31 _diffrn_standards_decay_% negligible _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.406 _exptl_absorpt_correction_T_max 0.9107 _exptl_absorpt_correction_T_min 0.7078 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker, 2003)' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 2.446 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 364 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.825 _refine_diff_density_min -0.724 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.152 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 50 _refine_ls_number_reflns 565 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.152 _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0320 _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^)+(0.0404P)^2^+2.8955P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0877 _refine_ls_wR_factor_ref 0.0888 _reflns_number_gt 542 _reflns_number_total 565 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file fr1511.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M C2/c _cod_database_code 2014666 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_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_type_symbol Co 0.5000 0.07229(10) 0.7500 0.0092(2) Uani d S 1 Co O1 0.4127(2) 0.3672(4) 0.5768(3) 0.0101(5) Uani d . 1 O O2 0.4122(2) 0.7782(4) 0.5769(3) 0.0101(5) Uani d . 1 O O3 0.3249(2) 0.0646(4) 0.7572(3) 0.0114(5) Uani d D 1 O C1 0.4487(3) 0.5748(5) 0.6492(4) 0.0087(6) Uani d . 1 C H1 0.235(3) 0.111(9) 0.650(4) 0.041(14) Uiso d D 1 H H2 0.339(6) 0.136(10) 0.859(4) 0.048(15) Uiso d 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 Co 0.0115(3) 0.0058(3) 0.0093(3) 0.000 0.0055(3) 0.000 O1 0.0120(10) 0.0069(10) 0.0091(10) -0.0005(8) 0.0049(9) -0.0009(8) O2 0.0127(11) 0.0078(10) 0.0086(10) -0.0001(8) 0.0057(9) -0.0007(8) O3 0.0109(11) 0.0137(12) 0.0081(10) 0.0026(8) 0.0047(9) -0.0009(8) C1 0.0077(14) 0.0102(14) 0.0091(15) -0.0006(11) 0.0055(13) -0.0012(10) 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' Co Co 0.3494 0.9721 '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 Co O1 2_656 . 80.07(12) yes O2 Co O1 1_545 . 99.87(9) yes O3 Co O3 . 2_656 177.70(13) yes O3 Co O2 . 1_545 88.96(8) yes O3 Co O2 . 2_646 89.28(9) yes O2 Co O2 1_545 2_646 80.18(12) yes O3 Co O1 . . 90.90(9) yes O3 Co O1 . 2_656 90.86(9) yes O2 Co O1 1_545 . 99.87(9) yes O2 Co O1 2_646 . 179.81(8) ? C1 O1 Co . . 113.44(19) ? O2 C1 O1 . . 126.5(3) ? O2 C1 C1 . 2_656 116.97(16) ? O1 C1 C1 . 2_656 116.52(16) ? Co O3 H1 . . 115(3) ? Co O3 H2 . . 116(3) ? H1 O3 H2 . . 113(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 Co O3 . 2.093(2) yes Co O2 1_545 2.095(2) yes Co O1 . 2.099(2) yes O1 C1 . 1.264(4) yes O2 C1 . 1.243(4) yes C1 C1 2_656 1.571(6) yes O3 H1 . 0.98(4) no O3 H2 . 0.98(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 O3 H2 O2 6_566 0.98(4) 1.80(4) 2.751(3) 164(5) O3 H1 O1 7_556 0.98(4) 1.83(4) 2.772(3) 162(5) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C1 O1 . 2_656 2_656 -1.0(10) yes O1 C1 C1 O2 . 2_656 2_656 179.7(2) yes Co O1 C1 C1 . . 2_656 0.7(4) yes Co O2 C1 C1 2_646 2_646 1_545 -0.2(4) yes