# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_RBN_115_DRY_NEW_UDEN_publ
#TrackingRef 'RBN_115_Dalton_modified-1.cif'
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_publ_contact_author_name        'Renie Birkedal'

#=============================================================================
# this information describes the project, paper etc. for the CIF #
# Acta Cryst. Section C papers and editorial correspondence is generated #
# from the information in this section #
# #
# (from) CIF submission form for Rietveld refinements (Acta Cryst. C) #
# Version 14 December 1998 #
#=============================================================================
# 1. SUBMISSION DETAILS

###_publ_contact_author_name ? # Name of author for correspondence
_publ_contact_author_address     # Address of author for correspondence
; ?
;

_pd_block_id                     
2012-07-24T22:21|RBN_115_DRY_NEW_UDEN|Renie_Birkedal|Overall

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2012-07-24T22:21
_audit_author_name               'Renie Birkedal'
_audit_update_record             
; 2012-07-24T22:21 Initial CIF as created by GSAS2CIF
;

_publ_contact_letter             
; ?
;
_publ_requested_coeditor_name    ?
_publ_requested_category         ?

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

#==============================================================================

# 3. TITLE AND AUTHOR LIST

#==============================================================================

# 4. TEXT

_publ_section_synopsis           
; ?
;
_publ_section_abstract           
; ?
;
_publ_section_comment            
; ?
;
_publ_section_exptl_prep         
# Details of the preparation of the sample(s)
# should be given here.
; ?
;
_publ_section_exptl_refinement   
; ?
;
_publ_section_references         
; ?
;
_publ_section_figure_captions    
; ?
;
_publ_section_acknowledgements   
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
# Rietveld study, this information should be moved into the phase
# blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions
_publ_contact_author_email       helmerf@kjemi.uio.no
loop_
_publ_author_name
R.Birkedal
P.Norby
K.O.Kongshaug
H.Fejellvag

# Information for phase 1
data_RBN_115_DRY_NEW_UDEN_phase_1
_database_code_depnum_ccdc_archive 'CCDC 838963'
#TrackingRef 'RBN_115_Dalton_modified-1.cif'

_pd_block_id                     
2012-07-24T22:21|RBN_115_DRY_NEW_UDEN_phase1|Renie_Birkedal||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2012-07-24T22:21|RBN_115_DRY_NEW_UDEN_H_01|Renie_Birkedal|SNBL_high_res

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            'Ca_1,3ADC med vand'
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'Ca_1,3ADC med vand'
_cell_length_a                   29.1153(4)
_cell_length_b                   29.1153
_cell_length_c                   15.8546(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     13440.0(6)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/amd'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+1/4,+x+3/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+1/4,-x+1/4,+z+3/4
5 -x,+y,+z
6 -y+1/4,-x+3/4,+z+1/4
7 +x+1/2,-y,+z+1/2
8 +y+1/4,+x+1/4,+z+3/4
-1 -x,-y,-z
-2 +y+3/4,-x+1/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+3/4,+x+3/4,-z+1/4
-5 +x,-y,-z
-6 +y+3/4,+x+1/4,-z+3/4
-7 -x+1/2,+y,-z+1/2
-8 -y+3/4,-x+3/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+3/4,+x+1/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+3/4,-x+3/4,+z+1/4
105 -x+1/2,+y+1/2,+z+1/2
106 -y+3/4,-x+1/4,+z+3/4
107 +x,-y+1/2,+z
108 +y+3/4,+x+3/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/4,-x+3/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+1/4,+x+1/4,-z+3/4
-105 +x+1/2,-y+1/2,-z+1/2
-106 +y+1/4,+x+3/4,-z+1/4
-107 -x,+y+1/2,-z
-108 -y+1/4,-x+1/4,-z+3/4

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ca Ca_1 0.0 0.57214(32) 0.0753(6) 1.0 Uani 0.0837 16
Ca Ca_2 0.0 0.53628(30) 0.8703(6) 1.0 Uiso 0.059(4) 16
Ca Ca_3 0.06130(27) 0.68870(27) 0.125 1.0 Uani 0.16018 16
C C1 0.62956(19) 0.38664(24) 0.4470(5) 1.0 Uiso 0.035(4) 32
C C2 0.65622(24) 0.34989(26) 0.4962(4) 1.0 Uiso 0.035(4) 32
H H2a 0.6564(4) 0.3577(4) 0.5557(4) 1.0 Uiso 0.025 32
H H2b 0.64102(28) 0.32046(27) 0.4899(7) 1.0 Uiso 0.025 32
C C3 0.70567(21) 0.34621(23) 0.4642(4) 1.0 Uiso 0.035(4) 32
C C4 0.70454(30) 0.33312(23) 0.3695(5) 1.0 Uiso 0.035(4) 32
H H4a 0.73563(34) 0.33052(33) 0.3480(7) 1.0 Uiso 0.025 32
H H4b 0.6894(4) 0.30367(21) 0.3624(7) 1.0 Uiso 0.025 32
C C5 0.67845(32) 0.37021(30) 0.32038(28) 1.0 Uiso 0.035(4) 32
H H5 0.6780(5) 0.3620(4) 0.26042(31) 1.0 Uiso 0.025 32
C C6 0.62898(25) 0.37352(30) 0.3530(5) 1.0 Uiso 0.035(4) 32
H H6a 0.61357(31) 0.3443(4) 0.3458(7) 1.0 Uiso 0.025 32
H H6b 0.61228(30) 0.3965(4) 0.3212(6) 1.0 Uiso 0.025 32
C C7 0.65434(32) 0.43335(19) 0.4578(6) 1.0 Uiso 0.035(4) 32
H H7a 0.6379(4) 0.45702(21) 0.4270(8) 1.0 Uiso 0.025 32
H H7b 0.6549(4) 0.44187(30) 0.5169(6) 1.0 Uiso 0.025 32
C C8 0.72984(23) 0.39296(30) 0.4743(6) 1.0 Uiso 0.035(4) 32
H H8a 0.7308(4) 0.4014(4) 0.5334(6) 1.0 Uiso 0.025 32
H H8b 0.76114(20) 0.3909(4) 0.4537(8) 1.0 Uiso 0.025 32
C C9 0.70239(30) 0.41637(29) 0.3311(5) 1.0 Uiso 0.035(4) 32
H H9a 0.6861(4) 0.43975(35) 0.2994(6) 1.0 Uiso 0.025 32
H H9b 0.73349(34) 0.4145(4) 0.3094(7) 1.0 Uiso 0.025 32
C C10 0.70351(28) 0.42937(18) 0.4243(6) 1.0 Uiso 0.035(4) 32
H H10 0.7190(4) 0.45905(23) 0.4306(9) 1.0 Uiso 0.025 32
C C11 0.58166(24) 0.3917(4) 0.4826(9) 1.0 Uiso 0.035(10) 32
C C12 0.73132(33) 0.3100(4) 0.5138(8) 1.0 Uiso 0.035(10) 32
O O111 0.5522(4) 0.4205(5) 0.4431(9) 1.0 Uiso 0.0590(32) 32
O O112 0.5601(5) 0.3706(6) 0.5400(10) 1.0 Uiso 0.0590(32) 32
O O121 0.7170(5) 0.3031(5) 0.5873(8) 1.0 Uiso 0.0590(32) 32
O O122 0.7735(4) 0.2970(5) 0.4910(9) 1.0 Uiso 0.0590(32) 32
C C 0.0 0.75 0.24077 0.964(11) Uiso 0.025 8
O O1_C 0.0 0.75 0.31646 0.964(11) Uiso 0.025 8
O O2_C 0.03569 0.75 0.20293 0.964(11) Uiso 0.025 16
O O_1 0.1092(8) 0.25 0.9128(13) 1.0 Uiso 0.025 16
H H(O1) 0.14907 0.75 0.93755 1.0 Uiso 0.025 16
O O_2 0.0 0.3972(6) 0.2330(12) 1.0 Uiso 0.025 16
O O_3 0.3499(5) 0.3163(5) 0.1142(9) 0.868(12) Uiso 0.025 32
O O_4 0.2910(7) 0.25 0.2032(13) 0.887(16) Uiso 0.025 16
O O_5 0.0 0.8113(9) 0.3783(16) 0.738(18) Uiso 0.025 16
O O_6 0.0 0.7166(5) 0.4811(11) 1.0 Uiso 0.025 16
O O_7 0.4357(7) 0.75 0.0891(11) 1.0 Uiso 0.025 16
O O_8 0.3679(10) 0.25 0.2329(23) 0.561(15) Uiso 0.025 16

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ca_1 0.078(11) 0.0 0.0 0.139(13) 0.054(9) 0.034(12)
Ca_3 0.161(9) 0.050(11) -0.005(8) 0.161(9) -0.005(8) 0.158(17)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Ca 48.0
C 391.713
H 464.0
O 167.139
O 110.728

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C24.48 H29 Ca3 O17.37'
_chemical_formula_weight         721.38
_cell_formula_units_Z            16

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca_1 O111 2.599(17) . 3_564 N
Ca_1 O111 2.599(17) . 7_464 N
Ca_1 O112 2.481(16) . 3_564 N
Ca_1 O112 2.481(16) . 7_464 N
Ca_1 O121 2.368(14) . -2_465 N
Ca_1 O121 2.368(14) . -108_565 N
Ca_1 O_1 2.434(22) . 6_554 N
Ca_2 O111 2.286(12) . 3_565 N
Ca_2 O111 2.286(12) . 7_465 N
Ca_2 O121 2.594(14) . 2_545 N
Ca_2 O121 2.594(14) . 108_445 N
Ca_2 O122 2.494(14) . 2_545 N
Ca_2 O122 2.494(14) . 108_445 N
Ca_2 O_2 2.536(18) . -1_566 N
Ca_3 O112 2.191(13) . 7_464 N
Ca_3 O112 2.191(13) . -2_465 N
Ca_3 O2_C 2.295(9) . 1_555 N
Ca_3 O2_C 2.295(9) . -8_555 N
Ca_3 O_1 2.343(15) . 6_554 N
Ca_3 O_1 2.343(15) . -5_566 N
C1 C2 1.534950(20) . 1_555 N
C1 C6 1.53801(4) . 1_555 N
C1 C7 1.548890(20) . 1_555 N
C1 C11 1.511850(20) . 1_555 N
C2 C1 1.534950(20) . 1_555 N
C2 H2a 0.969910(30) . 1_555 N
C2 H2b 0.969590(10) . 1_555 N
C2 C3 1.530260(20) . 1_555 N
C3 C2 1.530260(20) . 1_555 N
C3 C4 1.54943(4) . 1_555 N
C3 C8 1.540620(20) . 1_555 N
C3 C12 1.512610(20) . 1_555 N
C4 C3 1.54943(4) . 1_555 N
C4 H4a 0.969840(10) . 1_555 N
C4 H4b 0.970120(10) . 1_555 N
C4 C5 1.532840(20) . 1_555 N
C4 H5 2.07289(5) . 1_555 N
C5 C4 1.532840(20) . 1_555 N
C5 H5 0.980040(30) . 1_555 N
C5 C6 1.533520(20) . 1_555 N
C5 C9 1.523560(20) . 1_555 N
C6 C1 1.53801(4) . 1_555 N
C6 C5 1.533520(20) . 1_555 N
C6 H6a 0.969860(10) . 1_555 N
C6 H6b 0.970110(10) . 1_555 N
C7 C1 1.548890(20) . 1_555 N
C7 H7a 0.970290(10) . 1_555 N
C7 H7b 0.969680(30) . 1_555 N
C7 C10 1.531360(20) . 1_555 N
C8 C3 1.540620(20) . 1_555 N
C8 H8a 0.969470(30) . 1_555 N
C8 H8b 0.970050(10) . 1_555 N
C8 C10 1.529580(20) . 1_555 N
C9 C5 1.523560(20) . 1_555 N
C9 H9a 0.969850(10) . 1_555 N
C9 H9b 0.970200(10) . 1_555 N
C9 C10 1.52529(4) . 1_555 N
C10 C7 1.531360(20) . 1_555 N
C10 C8 1.529580(20) . 1_555 N
C10 C9 1.52529(4) . 1_555 N
C10 H10 0.979870(10) . 1_555 N
C11 C1 1.511850(20) . 1_555 N
C11 O111 1.353(12) . 1_555 N
C11 O112 1.264(12) . 1_555 N
C12 C3 1.512610(20) . 1_555 N
C12 O121 1.253(13) . 1_555 N
C12 O122 1.335(12) . 1_555 N
O111 O112 2.128(13) . 1_555 N
C O1_C 1.20000(4) . 1_555 N
C O2_C 1.199990(20) . 1_555 N
C O2_C 1.199990(20) . 5_555 N
O1_C O2_C 2.07845(5) . 1_555 N
O1_C O_5 2.037(27) . 1_555 N
O2_C O1_C 2.07845(5) . 1_555 N
O2_C O2_C 2.078430(30) . 5_555 N
O_5 O1_C 2.037(27) . 1_555 N
O_6 O_5 1.821(26) . 103_565 N
O_6 O_6 1.946(32) . 103_565 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O111 Ca_1 O111 71.6(7) 3_564 . 7_464 N
O111 Ca_1 O112 49.4(4) 3_564 . 3_564 N
O111 Ca_1 O112 100.1(6) 3_564 . 7_464 N
O111 Ca_1 O121 153.3(7) 3_564 . -2_465 N
O111 Ca_1 O121 97.5(4) 3_564 . -108_565 N
O111 Ca_1 O_1 113.1(6) 3_564 . 6_554 N
O111 Ca_1 O112 100.1(6) 7_464 . 3_564 N
O111 Ca_1 O112 49.4(4) 7_464 . 7_464 N
O111 Ca_1 O121 97.5(4) 7_464 . -2_465 N
O111 Ca_1 O121 153.3(7) 7_464 . -108_565 N
O111 Ca_1 O_1 113.1(6) 7_464 . 6_554 N
O112 Ca_1 O112 89.8(9) 3_564 . 7_464 N
O112 Ca_1 O121 156.3(7) 3_564 . -2_465 N
O112 Ca_1 O121 89.7(5) 3_564 . -108_565 N
O112 Ca_1 O_1 65.0(5) 3_564 . 6_554 N
O112 Ca_1 O121 89.7(5) 7_464 . -2_465 N
O112 Ca_1 O_1 65.0(5) 7_464 . 6_554 N
O121 Ca_1 O121 81.4(7) -2_465 . -108_565 N
O121 Ca_1 O_1 93.6(7) -2_465 . 6_554 N
O111 Ca_2 O111 83.4(7) 3_565 . 7_465 N
O111 Ca_2 O121 97.7(5) 3_565 . 2_545 N
O111 Ca_2 O121 157.8(7) 3_565 . 108_445 N
O111 Ca_2 O122 97.6(5) 3_565 . 2_545 N
O111 Ca_2 O122 149.6(7) 3_565 . 108_445 N
O111 Ca_2 O_2 84.6(6) 3_565 . -1_566 N
O111 Ca_2 O121 157.8(7) 7_465 . 2_545 N
O111 Ca_2 O121 97.7(5) 7_465 . 108_445 N
O111 Ca_2 O122 149.6(7) 7_465 . 2_545 N
O111 Ca_2 O122 97.6(5) 7_465 . 108_445 N
O111 Ca_2 O_2 84.6(6) 7_465 . -1_566 N
O121 Ca_2 O121 73.1(7) 2_545 . 108_445 N
O121 Ca_2 O122 52.47(34) 2_545 . 2_545 N
O121 Ca_2 O122 92.6(5) 2_545 . 108_445 N
O121 Ca_2 O_2 117.6(6) 2_545 . -1_566 N
O121 Ca_2 O122 92.6(5) 108_445 . 2_545 N
O121 Ca_2 O122 52.47(34) 108_445 . 108_445 N
O121 Ca_2 O_2 117.6(6) 108_445 . -1_566 N
O122 Ca_2 O122 66.6(8) 2_545 . 108_445 N
O122 Ca_2 O_2 65.4(5) 2_545 . -1_566 N
O122 Ca_2 O_2 65.4(5) 108_445 . -1_566 N
O112 Ca_3 O112 113.7(11) 7_464 . -2_465 N
O112 Ca_3 O2_C 159.9(6) 7_464 . 1_555 N
O112 Ca_3 O2_C 85.0(5) 7_464 . -8_555 N
O112 Ca_3 O_1 71.1(6) 7_464 . 6_554 N
O112 Ca_3 O_1 116.9(6) 7_464 . -5_566 N
O112 Ca_3 O2_C 85.0(5) -2_465 . 1_555 N
O112 Ca_3 O2_C 159.9(6) -2_465 . -8_555 N
O112 Ca_3 O_1 116.9(6) -2_465 . 6_554 N
O112 Ca_3 O_1 71.1(6) -2_465 . -5_566 N
O2_C Ca_3 O2_C 77.56(34) 1_555 . -8_555 N
O2_C Ca_3 O_1 94.4(6) 1_555 . 6_554 N
O2_C Ca_3 O_1 74.8(5) 1_555 . -5_566 N
O2_C Ca_3 O_1 74.8(5) -8_555 . 6_554 N
O2_C Ca_3 O_1 94.4(6) -8_555 . -5_566 N
O_1 Ca_3 O_1 166.5(12) 6_554 . -5_566 N
C2 C1 C6 108.9433(12) 1_555 . 1_555 N
C2 C1 C7 108.6881(4) 1_555 . 1_555 N
C2 C1 C11 110.1933(11) 1_555 . 1_555 N
C6 C1 C7 109.26850(20) 1_555 . 1_555 N
C6 C1 C11 112.0788(7) 1_555 . 1_555 N
C7 C1 C11 107.60310(30) 1_555 . 1_555 N
C1 C2 H2a 109.4660(12) 1_555 . 1_555 N
C1 C2 H2b 109.4606(4) 1_555 . 1_555 N
C1 C2 C3 110.8580(10) 1_555 . 1_555 N
H2a C2 H2b 108.02320(10) 1_555 . 1_555 N
H2a C2 C3 109.4920(6) 1_555 . 1_555 N
H2b C2 C3 109.49030(20) 1_555 . 1_555 N
C2 C3 C4 108.5845(6) 1_555 . 1_555 N
C2 C3 C8 109.46800(20) 1_555 . 1_555 N
C2 C3 C12 109.9130(10) 1_555 . 1_555 N
C4 C3 C8 109.15370(20) 1_555 . 1_555 N
C4 C3 C12 110.0865(12) 1_555 . 1_555 N
C8 C3 C12 109.6138(4) 1_555 . 1_555 N
C3 C4 H4a 109.8369(6) 1_555 . 1_555 N
C3 C4 H4b 109.83310(20) 1_555 . 1_555 N
C3 C4 C5 109.2307(12) 1_555 . 1_555 N
H4a C4 H4b 108.2578(4) 1_555 . 1_555 N
H4a C4 C5 109.8317(10) 1_555 . 1_555 N
H4b C4 C5 109.8375(4) 1_555 . 1_555 N
C4 C5 H5 109.1743(12) 1_555 . 1_555 N
C4 C5 C6 109.7693(10) 1_555 . 1_555 N
C4 C5 C9 109.7469(4) 1_555 . 1_555 N
H5 C5 C6 109.2448(6) 1_555 . 1_555 N
H5 C5 C9 109.23470(10) 1_555 . 1_555 N
C6 C5 C9 109.65370(20) 1_555 . 1_555 N
C1 C6 C5 109.4224(6) 1_555 . 1_555 N
C1 C6 H6a 109.79230(20) 1_555 . 1_555 N
C1 C6 H6b 109.7697(12) 1_555 . 1_555 N
C5 C6 H6a 109.81120(10) 1_555 . 1_555 N
C5 C6 H6b 109.7786(10) 1_555 . 1_555 N
H6a C6 H6b 108.2505(5) 1_555 . 1_555 N
C1 C7 H7a 109.8028(4) 1_555 . 1_555 N
C1 C7 H7b 109.79730(30) 1_555 . 1_555 N
C1 C7 C10 109.30840(30) 1_555 . 1_555 N
H7a C7 H7b 108.2534(12) 1_555 . 1_555 N
H7a C7 C10 109.8290(10) 1_555 . 1_555 N
H7b C7 C10 109.8357(7) 1_555 . 1_555 N
C3 C8 H8a 109.82690(10) 1_555 . 1_555 N
C3 C8 H8b 109.81080(20) 1_555 . 1_555 N
C3 C8 C10 109.2248(4) 1_555 . 1_555 N
H8a C8 H8b 108.2891(8) 1_555 . 1_555 N
H8a C8 C10 109.8513(13) 1_555 . 1_555 N
H8b C8 C10 109.8251(10) 1_555 . 1_555 N
C5 C9 H9a 109.7239(4) 1_555 . 1_555 N
C5 C9 H9b 109.7085 1_555 . 1_555 N
C5 C9 C10 109.69720(30) 1_555 . 1_555 N
H9a C9 H9b 108.2160(11) 1_555 . 1_555 N
H9a C9 C10 109.7503(12) 1_555 . 1_555 N
H9b C9 C10 109.7237(7) 1_555 . 1_555 N
C7 C10 C8 109.9624(10) 1_555 . 1_555 N
C7 C10 C9 109.5413(7) 1_555 . 1_555 N
C7 C10 H10 109.11570(30) 1_555 . 1_555 N
C8 C10 C9 109.9265(12) 1_555 . 1_555 N
C8 C10 H10 109.1418(5) 1_555 . 1_555 N
C9 C10 H10 109.1327(4) 1_555 . 1_555 N
C1 C11 O111 118.2(8) 1_555 . 1_555 N
C1 C11 O112 132.7(9) 1_555 . 1_555 N
O111 C11 O112 108.7(7) 1_555 . 1_555 N
C3 C12 O121 115.6(8) 1_555 . 1_555 N
C3 C12 O122 120.7(8) 1_555 . 1_555 N
O121 C12 O122 120.8(9) 1_555 . 1_555 N
O1_C C O2_C 120.0005(8) 1_555 . 1_555 N
O1_C C O2_C 120.0004(8) 1_555 . 5_555 N
O2_C C O2_C 119.9991(17) 1_555 . 5_555 N

# Information for phase 2
data_RBN_115_DRY_NEW_UDEN_phase_2
_database_code_depnum_ccdc_archive 'CCDC 838964'
#TrackingRef 'RBN_115_Dalton_modified-1.cif'

_pd_block_id                     
2012-07-24T22:21|RBN_115_DRY_NEW_UDEN_phase2|Renie_Birkedal||

# Histograms for phase 2
loop_
_pd_block_diffractogram_id
2012-07-24T22:21|RBN_115_DRY_NEW_UDEN_H_01|Renie_Birkedal|SNBL_high_res

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            Ca(OH)2
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   Ca(OH)2
_cell_length_a                   3.59247(19)
_cell_length_b                   3.59247
_cell_length_c                   4.9082(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     54.858(4)
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 m 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 y-x,+y,+z
5 -y,-x,+z
6 +x,x-y,+z
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 x-y,-y,-z
-5 +y,+x,-z
-6 -x,y-x,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ca Ca 0.0 0.0 0.0 1.0 Uiso 0.016 1
O O 0.33333 0.66667 0.74602 1.0 Uiso 0.041 2
H H 0.33333 0.66667 0.5744 1.0 Uiso 0.025 2

loop_
_atom_type_symbol
_atom_type_number_in_cell
Ca 1.0
H 2.0
O 2.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Ca H2 O2'
_chemical_formula_weight         74.09
_cell_formula_units_Z            1

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca Ca 3.59247(19) . 1_445 N
Ca Ca 3.59247(19) . 1_455 N
Ca Ca 3.59247(19) . 1_545 N
Ca Ca 3.59247(19) . 1_565 N
Ca Ca 3.59247(19) . 1_655 N
Ca Ca 3.59247(19) . 1_665 N
Ca O 2.41990(11) . 1_444 N
Ca O 2.41990(11) . 1_544 N
Ca O 2.41990(11) . 1_554 N
Ca O 2.41990(11) . -1_556 N
Ca O 2.41990(11) . -1_566 N
Ca O 2.41990(11) . -1_666 N
Ca H 2.94374(15) . 1_444 N
Ca H 2.94374(15) . 1_544 N
Ca H 2.94374(15) . 1_554 N
Ca H 2.94374(15) . -1_556 N
Ca H 2.94374(15) . -1_566 N
Ca H 2.94374(15) . -1_666 N
O Ca 2.41990(11) . 1_556 N
O Ca 2.41990(11) . 1_566 N
O Ca 2.41990(11) . 1_666 N
O H 0.84235(7) . 1_555 N
H Ca 2.94374(15) . 1_556 N
H Ca 2.94374(15) . 1_566 N
H Ca 2.94374(15) . 1_666 N
H O 0.84235(7) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ca Ca Ca 60.0 1_445 . 1_455 N
Ca Ca Ca 60.0 1_445 . 1_545 N
Ca Ca Ca 120.0 1_445 . 1_565 N
Ca Ca Ca 120.0 1_445 . 1_655 N
Ca Ca Ca 180.0 1_445 . 1_665 N
Ca Ca O 42.0743(17) 1_445 . 1_444 N
Ca Ca O 90.0 1_445 . 1_544 N
Ca Ca O 137.9257(17) 1_445 . 1_554 N
Ca Ca O 42.0743(17) 1_445 . -1_556 N
Ca Ca O 90.0 1_445 . -1_566 N
Ca Ca O 137.9257(17) 1_445 . -1_666 N
Ca Ca Ca 120.0 1_455 . 1_545 N
Ca Ca Ca 60.0 1_455 . 1_565 N
Ca Ca Ca 180.0 1_455 . 1_655 N
Ca Ca Ca 120.0 1_455 . 1_665 N
Ca Ca O 42.0743(17) 1_455 . 1_444 N
Ca Ca O 137.9257(17) 1_455 . 1_544 N
Ca Ca O 90.0 1_455 . 1_554 N
Ca Ca O 90.0 1_455 . -1_556 N
Ca Ca O 42.0743(17) 1_455 . -1_566 N
Ca Ca O 137.9257(17) 1_455 . -1_666 N
Ca Ca Ca 180.0 1_545 . 1_565 N
Ca Ca Ca 60.0 1_545 . 1_655 N
Ca Ca Ca 120.0 1_545 . 1_665 N
Ca Ca O 90.0 1_545 . 1_444 N
Ca Ca O 42.0743(17) 1_545 . 1_544 N
Ca Ca O 137.9258(17) 1_545 . 1_554 N
Ca Ca O 42.0743(17) 1_545 . -1_556 N
Ca Ca O 137.9257(17) 1_545 . -1_566 N
Ca Ca O 90.0 1_545 . -1_666 N
Ca Ca Ca 120.0 1_565 . 1_655 N
Ca Ca Ca 60.0 1_565 . 1_665 N
Ca Ca O 90.0 1_565 . 1_444 N
Ca Ca O 137.9257(17) 1_565 . 1_544 N
Ca Ca O 42.0743(17) 1_565 . 1_554 N
Ca Ca O 137.9258(17) 1_565 . -1_556 N
Ca Ca O 42.0743(17) 1_565 . -1_566 N
Ca Ca O 90.0 1_565 . -1_666 N
Ca Ca Ca 60.0 1_655 . 1_665 N
Ca Ca O 137.9257(17) 1_655 . 1_444 N
Ca Ca O 42.0743(17) 1_655 . 1_544 N
Ca Ca O 90.0 1_655 . 1_554 N
Ca Ca O 90.0 1_655 . -1_556 N
Ca Ca O 137.9257(17) 1_655 . -1_566 N
Ca Ca O 42.0743(17) 1_655 . -1_666 N
Ca Ca O 137.9257(17) 1_665 . 1_444 N
Ca Ca O 90.0 1_665 . 1_544 N
Ca Ca O 42.0743(17) 1_665 . 1_554 N
Ca Ca O 137.9257(17) 1_665 . -1_556 N
Ca Ca O 90.0 1_665 . -1_566 N
Ca Ca O 42.0743(17) 1_665 . -1_666 N
O Ca O 95.8514(33) 1_444 . 1_544 N
O Ca O 95.8514(33) 1_444 . 1_554 N
O Ca O 84.1486(33) 1_444 . -1_556 N
O Ca O 84.1486(33) 1_444 . -1_566 N
O Ca O 180.0 1_444 . -1_666 N
O Ca O 95.8514(33) 1_544 . 1_554 N
O Ca O 84.1486(33) 1_544 . -1_556 N
O Ca O 180.0 1_544 . -1_566 N
O Ca O 84.1486(33) 1_544 . -1_666 N
O Ca O 180.0 1_554 . -1_556 N
O Ca O 84.1486(33) 1_554 . -1_566 N
O Ca O 84.1486(33) 1_554 . -1_666 N
O Ca O 95.8514(33) -1_556 . -1_566 N
O Ca O 95.8514(33) -1_556 . -1_666 N
O Ca O 95.8514(33) -1_566 . -1_666 N
Ca O Ca 95.8514(33) 1_556 . 1_566 N
Ca O Ca 95.8514(33) 1_556 . 1_666 N
Ca O H 121.0067(25) 1_556 . 1_555 N
Ca O Ca 95.8514(33) 1_566 . 1_666 N
Ca O H 121.0067(25) 1_566 . 1_555 N
Ca O H 121.0067(25) 1_666 . 1_555 N

# Information for phase 3
data_RBN_115_DRY_NEW_UDEN_phase_3
_database_code_depnum_ccdc_archive 'CCDC 838965'
#TrackingRef 'RBN_115_Dalton_modified-1.cif'

_pd_block_id                     
2012-07-24T22:21|RBN_115_DRY_NEW_UDEN_phase3|Renie_Birkedal||

# Histograms for phase 3
loop_
_pd_block_diffractogram_id
2012-07-24T22:21|RBN_115_DRY_NEW_UDEN_H_01|Renie_Birkedal|SNBL_high_res

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            CaCO3
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   CaCO3
_cell_length_a                   4.9869(5)
_cell_length_b                   4.9869
_cell_length_c                   17.0335(26)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     366.86(5)
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 y-x,+y,+z+1/2
5 -y,-x,+z+1/2
6 +x,x-y,+z+1/2
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 x-y,-y,-z+1/2
-5 +y,+x,-z+1/2
-6 -x,y-x,-z+1/2
101 +x+1/3,+y+2/3,+z+2/3
102 -y+1/3,x-y+2/3,+z+2/3
103 y-x+1/3,-x+2/3,+z+2/3
104 y-x+1/3,+y+2/3,+z+1/6
105 -y+1/3,-x+2/3,+z+1/6
106 +x+1/3,x-y+2/3,+z+1/6
-101 -x+2/3,-y+1/3,-z+1/3
-102 +y+2/3,y-x+1/3,-z+1/3
-103 x-y+2/3,+x+1/3,-z+1/3
-104 x-y+2/3,-y+1/3,-z+5/6
-105 +y+2/3,+x+1/3,-z+5/6
-106 -x+2/3,y-x+1/3,-z+5/6
201 +x+2/3,+y+1/3,+z+1/3
202 -y+2/3,x-y+1/3,+z+1/3
203 y-x+2/3,-x+1/3,+z+1/3
204 y-x+2/3,+y+1/3,+z+5/6
205 -y+2/3,-x+1/3,+z+5/6
206 +x+2/3,x-y+1/3,+z+5/6
-201 -x+1/3,-y+2/3,-z+2/3
-202 +y+1/3,y-x+2/3,-z+2/3
-203 x-y+1/3,+x+2/3,-z+2/3
-204 x-y+1/3,-y+2/3,-z+1/6
-205 +y+1/3,+x+2/3,-z+1/6
-206 -x+1/3,y-x+2/3,-z+1/6

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Ca Ca 0.0 0.0 0.0 1.0 Uiso 0.025 6
C C 0.0 0.0 0.25 1.0 Uiso 0.025 6
O O 0.26569 0.0 0.25 1.0 Uiso 0.025 18

loop_
_atom_type_symbol
_atom_type_number_in_cell
Ca 6.0
C 6.0
O 18.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_cell_formula_units_Z            6

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca Ca 4.0434(4) . 104_445 N
Ca Ca 4.0434(4) . 104_545 N
Ca Ca 4.0434(4) . 104_555 N
Ca Ca 4.0434(4) . 204_444 N
Ca Ca 4.0434(4) . 204_454 N
Ca Ca 4.0434(4) . 204_554 N
Ca C 3.21008(30) . 101_444 N
Ca C 3.21008(30) . 101_544 N
Ca C 3.21008(30) . 101_554 N
Ca C 3.21008(30) . 204_444 N
Ca C 3.21008(30) . 204_454 N
Ca C 3.21008(30) . 204_554 N
Ca O 2.33509(21) . 101_444 N
Ca O 2.33509(21) . 102_544 N
Ca O 2.33509(21) . 103_554 N
Ca O 2.33509(21) . 204_554 N
Ca O 2.33509(21) . 205_454 N
Ca O 2.33509(21) . 206_444 N
C Ca 3.21008(30) . 104_445 N
C Ca 3.21008(30) . 104_545 N
C Ca 3.21008(30) . 104_555 N
C Ca 3.21008(30) . 201_445 N
C Ca 3.21008(30) . 201_455 N
C Ca 3.21008(30) . 201_555 N
C O 1.32498(15) . 1_555 N
C O 1.32498(15) . 2_555 N
C O 1.32498(15) . 3_555 N
O Ca 2.33509(21) . 104_545 N
O Ca 2.33509(21) . 201_555 N
O C 1.32498(15) . 1_555 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O Ca O 86.888(7) 101_444 . 102_544 N
O Ca O 86.888(7) 101_444 . 103_554 N
O Ca O 180.0 101_444 . 204_554 N
O Ca O 93.112(7) 101_444 . 205_454 N
O Ca O 93.112(7) 101_444 . 206_444 N
O Ca O 86.888(7) 102_544 . 103_554 N
O Ca O 93.112(7) 102_544 . 204_554 N
O Ca O 180.0 102_544 . 205_454 N
O Ca O 93.112(7) 102_544 . 206_444 N
O Ca O 93.112(7) 103_554 . 204_554 N
O Ca O 93.112(7) 103_554 . 205_454 N
O Ca O 180.0 103_554 . 206_444 N
O Ca O 86.888(7) 204_554 . 205_454 N
O Ca O 86.888(7) 204_554 . 206_444 N
O Ca O 86.888(7) 205_454 . 206_444 N
O C O 120.0 1_555 . 2_555 N
O C O 120.0 1_555 . 3_555 N
O C O 120.0 2_555 . 3_555 N
Ca O Ca 119.947(5) 104_543 . 201_555 N
Ca O C 120.0265(23) 104_543 . 1_555 N
Ca O C 120.0265(23) 201_555 . 1_555 N