#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003123.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003123 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 54 _journal_year 1998 _journal_page_first 819 _journal_page_last 833 _publ_section_title ; Distribution and Topology of the Electron Density in an Aluminosilicate Compound From High Resolution X-Ray Diffraction Data : The Case of Scolecite ; loop_ _publ_author_name 'Kuntzinger, Sandrine' 'Ghermani, Nour Eddine' 'Dusausoy, Yves' 'Lecomte, Claude' _chemical_formula_moiety 'Ca Si3 Al2 O13 H6' _chemical_formula_sum 'Al2 Ca H6 O13 Si3' _[local]_cod_chemical_formula_sum_orig 'Ca Si3 Al2 O13 H6' _chemical_formula_iupac 'Ca Si3 Al2 O10, 3(H2 O)' _chemical_formula_weight 392.34 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'F 1 d 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z' 'x+1/2, y, z+1/2' 'x, y+1/2, z+1/2' 'x+1/4, -y+1/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 'x+3/4, -y+1/4, z+3/4' 'x+1/4, -y+3/4, z+3/4' _cell_length_a 18.489(2) _cell_length_b 18.959(2) _cell_length_c 6.5190(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.611(13) _cell_angle_gamma 90.00 _cell_volume 2284.8(5) _cell_formula_units_Z 8 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.0 _cell_measurement_theta_max 28.0 _cell_measurement_temperature 293(2) _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.28 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1584.0 _exptl_absorpt_coefficient_mu .542 _exptl_absorpt_correction_T_min 0.864 _exptl_absorpt_correction_T_max 0.924 _diffrn_radiation_type 'Ag K\a' _diffrn_radiation_wavelength 0.5609 _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 29794 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_theta_max 45.9 _diffrn_reflns_theta_full 30.9 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_k_max 48 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _reflns_number_total 9740 _reflns_number_gt 6610 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .0265 _refine_ls_wR_factor_ref .0237 _refine_ls_goodness_of_fit_ref .85 _refine_ls_number_reflns 6610 _refine_ls_number_parameters 507 _refine_ls_hydrogen_treatment refU _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F^2^)+(0.01F^2^)^2^]' _refine_ls_shift/su_max 0.1 _refine_diff_density_max 0.1 _refine_diff_density_min -0.2 _refine_ls_extinction_method 'Becker & Coppens type 1 Lorentzian isotropic' _refine_ls_extinction_coef .41.10^4^ _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Si' 'Si' .0420 .0430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' .0320 .0310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0030 .0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' .1370 .1930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol Si~1~ 0.00000000 0.004400(10) 0.00000000 0.00610 Uani Si Si~2~ 0.14988(2) 0.206840(10) 0.62016(6) 0.00583 Uani Si Si~3~ -0.16554(2) -0.207570(10) 0.62541(6) 0.00583 Uani Si Al~1~ 0.03301(2) 0.09166(2) 0.61111(6) 0.00590 Uani Al Al~2~ -0.04989(2) -0.08706(2) 0.61566(6) 0.00625 Uani Al O~1~ 0.01582(5) 0.07447(4) 0.86835(12) 0.01097 Uani O O~2~ -0.01686(5) -0.06206(4) 0.85576(13) 0.01206 Uani O O~3~ 0.07063(4) 0.17453(4) 0.57520(12) 0.00840 Uani O O~4~ -0.08723(4) -0.17095(4) 0.64018(13) 0.00879 Uani O O~5~ 0.09212(4) 0.02618(4) 0.52445(13) 0.01053 Uani O O~6~ -0.10760(5) -0.02037(4) 0.53075(13) 0.01215 Uani O O~7~ 0.20442(4) 0.14616(4) 0.70868(13) 0.01100 Uani O O~8~ -0.23048(4) -0.15649(4) 0.68706(13) 0.01147 Uani O O~9~ 0.18249(5) 0.23368(5) 0.40244(13) 0.01229 Uani O O~10~ -0.17813(4) -0.23524(4) 0.38923(12) 0.01073 Uani O Ca 0.22398(2) 0.018200(10) 0.61487(5) 0.01066 Uani Ca Ow~1~ 0.03037(9) 0.20119(6) 0.0629(2) 0.03308 Uani O Ow~2~ -0.05422(7) -0.20473(7) 0.1629(2) 0.02871 Uani O Ow~3~ 0.06283(6) 0.32038(5) 0.3578(2) 0.02465 Uani O H~11~ 0.02405000 0.16035000 -0.01973000 0.04023 Uiso H H~12~ 0.05935000 0.23207000 -0.01574000 0.04873 Uiso H H~21~ -0.09160000 -0.21960000 0.25195000 0.03301 Uiso H H~22~ -0.02417000 -0.17535000 0.24588000 0.05306 Uiso H H~31~ 0.10722000 0.32241000 0.28559000 0.03640 Uiso H H~32~ 0.04359000 0.36680000 0.35317000 0.03909 Uiso 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 Si~1~ 0.00714(8) 0.00687(8) 0.00429(8) 0.00014(7) 0.00009(6) -0.00013(7) Si~2~ 0.00489(8) 0.00633(8) 0.00625(9) -0.00064(7) -0.00042(6) -0.00035(7) Si~3~ 0.00538(8) 0.00621(8) 0.00591(8) -0.00086(7) 0.00040(6) 0.00020(7) Al~1~ 0.00645(10) 0.00521(9) 0.00603(10) -0.00011(8) -0.00035(8) -0.00013(8) Al~2~ 0.00694(10) 0.00544(9) 0.00638(10) -0.00084(8) 0.00011(8) 0.00038(8) O~1~ 0.0170(3) 0.0084(2) 0.0075(2) -0.0004(2) 0.0016(2) 0.00208(18) O~2~ 0.0180(3) 0.0093(2) 0.0088(2) -0.0002(2) -0.0043(2) -0.0032(2) O~3~ 0.00592(19) 0.00668(19) 0.0126(3) -0.00174(15) -0.00200(17) 0.00118(17) O~4~ 0.0071(2) 0.0071(2) 0.0121(3) -0.00276(16) -0.00032(17) 0.00089(17) O~5~ 0.0111(2) 0.0082(2) 0.0123(3) 0.00245(18) -0.00043(19) -0.00421(19) O~6~ 0.0126(3) 0.0114(3) 0.0125(3) 0.0036(2) 0.0018(2) 0.0058(2) O~7~ 0.0085(2) 0.0103(2) 0.0141(3) 0.00239(18) -0.00546(19) -0.0006(2) O~8~ 0.0100(2) 0.0124(3) 0.0121(3) 0.0029(2) 0.00373(19) -0.0002(2) O~9~ 0.0106(2) 0.0170(3) 0.0094(3) -0.0015(2) 0.00364(19) 0.0012(2) O~10~ 0.0082(2) 0.0175(3) 0.0065(2) -0.0005(2) -0.00156(17) -0.0034(2) Ca 0.01040(6) 0.01143(6) 0.01012(7) -0.00086(5) -0.00087(5) -0.00123(6) Ow~1~ 0.0537(9) 0.0213(5) 0.0246(5) -0.0061(5) 0.0178(5) -0.0098(4) Ow~2~ 0.0272(5) 0.0391(7) 0.0201(5) -0.0077(5) 0.0103(4) -0.0104(5) Ow~3~ 0.0151(4) 0.0137(3) 0.0451(7) 0.0011(3) -0.0036(4) 0.0039(4) H~11~ 0.040(7) . . . . . H~12~ 0.049(8) . . . . . H~21~ 0.033(7) . . . . . H~22~ 0.053(10) . . . . . H~31~ 0.036(10) . . . . . H~32~ 0.039(10) . . . . . _cod_database_code 2003123