#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/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'
'François, Michel'
_publ_section_title
;
 The lamellar double-hydroxide (LDH) compound with composition
 3CaO^.^Al₂O₃^.^Ca(NO₃)₂^.^10H₂O
;
_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       ω/2θ
_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/[σ²(Fo²)+(0.0496P)²+0.5390P] where P = (Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            sk1257.cif
_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
