#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012446.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_2012446 loop_ _publ_author_name 'Jouve, Cyril' 'Marrot, Jerome' 'Riou, Didier' _publ_section_title ; \b-Sm(OH)~2~Cl: a new lamellar variety ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i14 _journal_page_last i15 _journal_volume 58 _journal_year 2002 _chemical_formula_sum 'Cl H2 O2 Sm' _chemical_formula_weight 219.5 _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.6014(14) _cell_length_b 3.7706(4) _cell_length_c 6.2740(7) _cell_measurement_reflns_used 1259 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 29.91 _cell_measurement_theta_min 3.23 _cell_volume 298.11(6) _computing_cell_refinement 'SMART (Bruker, 199?)' _computing_data_collection 'SMART (Bruker, 199?)' _computing_data_reduction 'SMART (Bruker, 199?)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 1996)' _computing_publication_material 'SHELXTL (Sheldrick, 1994)' _computing_structure_refinement 'SHELXTL (Sheldrick, 1994)' _computing_structure_solution 'SHELXTL (Sheldrick, 1994)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full .921 _diffrn_measured_fraction_theta_max .921 _diffrn_measurement_device_type 'CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0276 _diffrn_reflns_av_sigmaI/netI .0259 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_number 1935 _diffrn_reflns_theta_full 29.91 _diffrn_reflns_theta_max 29.91 _diffrn_reflns_theta_min 3.23 _exptl_absorpt_coefficient_mu 20.320 _exptl_absorpt_correction_T_max .4970 _exptl_absorpt_correction_T_min .4970 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour light_yellow _exptl_crystal_density_diffrn 4.892 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rhombohedral _exptl_crystal_F_000 388 _exptl_crystal_size_max .04 _exptl_crystal_size_mid .04 _exptl_crystal_size_min .04 _refine_diff_density_max 1.129 _refine_diff_density_min -1.114 _refine_ls_extinction_coef .0034(8) _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 1.118 _refine_ls_hydrogen_treatment refxyz _refine_ls_matrix_type full _refine_ls_number_parameters 30 _refine_ls_number_reflns 454 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all .0356 _refine_ls_R_factor_gt .0254 _refine_ls_shift/su_max .000 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0325P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt .0554 _refine_ls_wR_factor_ref .0600 _reflns_number_gt 347 _reflns_number_total 454 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file os1144.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M Pnma _[local]_cod_chemical_formula_sum_orig 'H2 Cl O2 Sm' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2012446 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Sm .06096(3) .7500 .24830(6) .00993(19) Uani d S 1 . . Sm Cl .21914(14) 1.2500 .4122(3) .0171(4) Uani d S 1 . . Cl O1 .0813(4) .2500 .0018(9) .0121(10) Uani d SD 1 . . O O2 -.0437(3) .2500 .3660(8) .0118(11) Uani d SD 1 . . O H1 .146(3) .2500 -.057(13) .020 Uiso d SD 1 . . H H2 -.108(3) .2500 .311(14) .020 Uiso d SD 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 Sm .0126(2) .0068(3) .0104(2) .000 -.00185(14) .000 Cl .0143(7) .0155(8) .0217(9) .000 -.0024(8) .000 O1 .008(2) .014(3) .014(2) .000 .0010(19) .000 O2 .011(2) .015(3) .009(3) .000 .0005(19) .000 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 Sm O1 5_565 2.383(5) yes Sm O2 . 2.416(3) yes Sm O2 1_565 2.416(3) yes Sm O2 5_566 2.430(5) yes Sm O1 . 2.452(4) yes Sm O1 1_565 2.452(4) yes Sm Cl . 2.9301(15) yes Sm Cl 1_545 2.9301(15) yes Sm Sm 1_545 3.7706(4) ? Sm Sm 1_565 3.7706(4) ? Sm Sm 5_565 3.9525(7) ? Sm Sm 5_575 3.9525(7) ? Cl Sm 1_565 2.9301(15) ? O1 Sm 5_565 2.383(5) ? O1 Sm 1_545 2.452(4) ? O1 H1 . .90(2) ? O2 Sm 1_545 2.416(3) ? O2 Sm 5_566 2.430(5) ? O2 H2 . .89(2) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -.1638 3.4418 '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 O1 Sm O2 5_565 . 77.92(13) O1 Sm O2 5_565 1_565 77.92(13) O2 Sm O2 . 1_565 102.57(17) O1 Sm O2 5_565 5_566 126.05(17) O2 Sm O2 . 5_566 69.31(14) O2 Sm O2 1_565 5_566 69.31(14) O1 Sm O1 5_565 . 70.32(13) O2 Sm O1 . . 69.51(14) O2 Sm O1 1_565 . 148.19(15) O2 Sm O1 5_566 . 129.61(10) O1 Sm O1 5_565 1_565 70.32(13) O2 Sm O1 . 1_565 148.19(15) O2 Sm O1 1_565 1_565 69.51(14) O2 Sm O1 5_566 1_565 129.61(10) O1 Sm O1 . 1_565 100.5(2) O1 Sm Cl 5_565 . 138.00(5) O2 Sm Cl . . 139.99(13) O2 Sm Cl 1_565 . 76.23(10) O2 Sm Cl 5_566 . 73.22(9) O1 Sm Cl . . 130.16(11) O1 Sm Cl 1_565 . 69.85(11) O1 Sm Cl 5_565 1_545 138.00(5) O2 Sm Cl . 1_545 76.23(10) O2 Sm Cl 1_565 1_545 139.99(13) O2 Sm Cl 5_566 1_545 73.22(9) O1 Sm Cl . 1_545 69.85(11) O1 Sm Cl 1_565 1_545 130.16(11) Cl Sm Cl . 1_545 80.09(5) O1 Sm Sm 5_565 1_545 90.0 O2 Sm Sm . 1_545 38.72(8) O2 Sm Sm 1_565 1_545 141.28(8) O2 Sm Sm 5_566 1_545 90.0 O1 Sm Sm . 1_545 39.74(10) O1 Sm Sm 1_565 1_545 140.26(10) Cl Sm Sm . 1_545 130.05(2) Cl Sm Sm 1_545 1_545 49.95(2) O1 Sm Sm 5_565 1_565 90.0 O2 Sm Sm . 1_565 141.28(8) O2 Sm Sm 1_565 1_565 38.72(8) O2 Sm Sm 5_566 1_565 90.0 O1 Sm Sm . 1_565 140.26(10) O1 Sm Sm 1_565 1_565 39.74(10) Cl Sm Sm . 1_565 49.95(2) Cl Sm Sm 1_545 1_565 130.05(2) Sm Sm Sm 1_545 1_565 180.00(2) O1 Sm Sm 5_565 5_565 35.74(7) O2 Sm Sm . 5_565 69.92(12) O2 Sm Sm 1_565 5_565 113.64(11) O2 Sm Sm 5_566 5_565 138.61(7) O1 Sm Sm . 5_565 34.58(11) O1 Sm Sm 1_565 5_565 84.85(11) Cl Sm Sm . 5_565 148.00(4) Cl Sm Sm 1_545 5_565 103.55(3) Sm Sm Sm 1_545 5_565 61.511(6) Sm Sm Sm 1_565 5_565 118.489(6) O1 Sm Sm 5_565 5_575 35.74(7) O2 Sm Sm . 5_575 113.64(11) O2 Sm Sm 1_565 5_575 69.92(12) O2 Sm Sm 5_566 5_575 138.61(7) O1 Sm Sm . 5_575 84.85(11) O1 Sm Sm 1_565 5_575 34.58(11) Cl Sm Sm . 5_575 103.55(3) Cl Sm Sm 1_545 5_575 148.00(4) Sm Sm Sm 1_545 5_575 118.489(6) Sm Sm Sm 1_565 5_575 61.511(6) Sm Sm Sm 5_565 5_575 56.978(12) Sm Cl Sm . 1_565 80.09(5) Sm O1 Sm 5_565 . 109.68(13) Sm O1 Sm 5_565 1_545 109.68(13) Sm O1 Sm . 1_545 100.5(2) Sm O1 H1 5_565 . 115(6) Sm O1 H1 . . 111(3) Sm O1 H1 1_545 . 111(3) Sm O2 Sm . 1_545 102.57(17) Sm O2 Sm . 5_566 110.69(14) Sm O2 Sm 1_545 5_566 110.69(14) Sm O2 H2 . . 112(3) Sm O2 H2 1_545 . 112(3) Sm O2 H2 5_566 . 108(6) 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 O1 H1 Cl 2_564 .90(2) 2.54(2) 3.193(4) 129.7(18) O2 H2 Cl 6_546 .89(2) 2.58(3) 3.461(5) 170(8) _cod_database_fobs_code 2012446