#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/86/2008643.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_2008643 loop_ _publ_author_name 'Renaudin, Guillaume' 'Fran\,cois, Michel' _publ_section_title ; The lamellar double-hydroxide (LDH) compound with composition 3CaO^.^Al~2~O~3~^.^Ca(NO~3~)~2~^.^10H~2~O ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 835 _journal_page_last 838 _journal_paper_doi 10.1107/S0108270199003066 _journal_volume 55 _journal_year 1999 _chemical_formula_analytical '3CaO Al2O3 Ca(NO3)2 10H2O' _chemical_formula_iupac '3CaO, Al2 O3, Ca (N O3)2, 10H2 O' _chemical_formula_moiety '(Ca4Al2(OH)12) 2+, 2NO3 -, 4H2O' _chemical_formula_sum 'Al2 Ca4 H20 N2 O22' _chemical_formula_weight 614.46 _chemical_name_common 'Bi nitro aluminate' _chemical_name_systematic ; Tetracalcium dialuminium hydroxide binitrate tetrahydrate ; _space_group_IT_number 165 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-P 3 2"c' _symmetry_space_group_name_H-M 'P -3 c 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 5.7445(8) _cell_length_b 5.7445(8) _cell_length_c 17.235(5) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 11 _cell_measurement_theta_min 7 _cell_volume 492.55(17) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'DREAR (Blessing, 1987)' _computing_molecular_graphics 'ATOMS (Dowty, 1995) and CaRIne (Boudias & Monceau, 1997)' _computing_publication_material 'WINWORD (Version 5.0)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.956 _diffrn_measured_fraction_theta_max 0.956 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _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 0.017 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2025 _diffrn_reflns_theta_full 29.92 _diffrn_reflns_theta_max 29.92 _diffrn_reflns_theta_min 4.10 _diffrn_standards_decay_% 5.9 _diffrn_standards_interval_time 180 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.296 _exptl_absorpt_correction_T_max 0.909 _exptl_absorpt_correction_T_min 0.666 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'fitted by spherical harmonic functions (SORTAV; Blessing, 1995)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.072 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 316 _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.075 _refine_diff_density_max 0.442 _refine_diff_density_min -0.627 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.164 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 455 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.163 _refine_ls_R_factor_all 0.039 _refine_ls_R_factor_gt 0.036 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.5390P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.100 _reflns_number_observed 416 _reflns_number_total 522 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1257.cif _[local]_cod_data_source_block sk1257 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.5390P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0496P)^2^+0.5390P] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 492.55(16) _cod_database_code 2008643 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x-y, -y, -z-1/2' '-x, -x+y, -z-1/2' 'y, x, -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 Al 0 0 0 .0129(3) Uani d S 1 . . Al Ca .3333 .6667 .03345(4) .0165(2) Uani d S 1 . . Ca O .3070(3) .0572(3) .05807(8) .0169(3) Uani d D 1 . . O H .330(6) .124(6) .1081(11) .020 Uiso d D 1 . . H OW1 .3333 .6667 .1765(5) .047(3) Uani d SP .50 A 1 O ON1 .287(5) .579(4) .1741(12) .072(7) Uiso d PD .1667 . 2 O N .428(3) .745(3) .2254(7) .052(4) Uiso d PD .1667 . 2 N ON2 .394(3) .680(5) .2965(6) .044(3) Uiso d PD .1667 . 2 O ON3 .619(5) .974(4) .2061(11) .106(8) Uiso d PD .1667 . 2 O OW2 1.045(9) .908(6) .264(2) .128(14) Uiso d P .1667 . . O 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 Al .0087(4) .0087(4) .0214(7) .0044(2) .000 .000 Ca .0110(3) .0110(3) .0276(4) .00549(14) .000 .000 O .0123(7) .0154(7) .0239(6) .0076(6) -.0023(5) -.0020(5) OW1 .065(5) .065(5) .010(3) .033(2) .000 .000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 -1 4 -2 0 2 -2 2 2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag ON1 N ON3 119.8(7) n ON1 N ON2 120.7(7) n ON3 N ON2 119.2(7) n 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 Al O . 1.9082(14) y Ca O 2 2.3609(16) y Ca O 9 2.4485(15) y Ca ON1 . 2.46(2) y Ca OW1 . 2.466(9) y ON1 N . 1.256(14) n N ON3 . 1.264(14) n N ON2 . 1.268(13) n