#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/19/4121961.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_4121961
loop_
_publ_author_name
'Graham, Alexander J.'
'Banu, Ana-Maria'
'Düren, Tina'
'Greenaway, Alex'
'McKellar, Scott C.'
'Mowat, John P. S.'
'Ward, Kenneth'
'Wright, Paul A.'
'Moggach, Stephen A.'
_publ_section_title
;
 Stabilization of Scandium Terephthalate MOFs against Reversible
 Amorphization and Structural Phase Transition by Guest Uptake at Extreme
 Pressure.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8606
_journal_page_last               8613
_journal_paper_doi               10.1021/ja411934f
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C24 H6 N3 O18 Sc2'
_chemical_formula_sum            'C24 H6 N3 O18 Sc2'
_chemical_formula_weight         714.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-04-24
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 110.482(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6786(3)
_cell_length_b                   34.4286(13)
_cell_length_c                   11.0628(4)
_cell_measurement_reflns_used    3483
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     3096.5(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.106
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27183
_diffrn_reflns_theta_full        26.383
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.183
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.0030801
_refine_ls_shift/su_mean         0.0002047
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.12 1.21 0.769 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0763
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0679
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              42
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2041
_reflns_number_total             3178
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.03
_oxford_diffrn_Wilson_scale      387.93
_oxford_refine_ls_r_factor_ref   0.0806
_oxford_refine_ls_scale          0.0937(4)
_oxford_reflns_number_all        3178
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'Sc2NO2BDC3 in C2/c'
_cod_data_source_file            ScBDCN_ambient.cif
_cod_data_source_block           Sc2NO2BDC3_@_ambient_pressure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121943--4121962.cif.
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4121961
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
SUMFIX ELEMENT SCALES 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = O(41) TO N(4) 
VIBR .0, 0.00200 = O(42) TO N(4) 
VIBR .0, 0.00200 = O(81) TO N(8) 
VIBR .0, 0.00200 = O(82) TO N(8) 
VIBR .0, 0.00200 = O(121) TO N(11) 
VIBR .0, 0.00200 = O(122) TO N(11) 
VIBR .0, 0.00200 = N(4) TO C(4) 
VIBR .0, 0.00500 = O(42) TO O(41) 
VIBR .0, 0.00500 = C(4) TO O(41) 
VIBR .0, 0.00500 = C(4) TO O(42) 
VIBR .0, 0.00200 = N(8) TO C(8) 
VIBR .0, 0.00500 = O(82) TO O(81) 
VIBR .0, 0.00500 = C(8) TO O(81) 
VIBR .0, 0.00500 = C(8) TO O(82) 
VIBR .0, 0.00200 = N(11) TO C(11) 
VIBR .0, 0.00500 = O(122) TO O(121) 
VIBR .0, 0.00500 = C(11) TO O(121) 
VIBR .0, 0.00500 = C(11) TO O(122) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.08000 = O(41) TO N(4) 
U(IJ) .0, 0.08000 = O(42) TO N(4) 
U(IJ) .0, 0.08000 = O(81) TO N(8) 
U(IJ) .0, 0.08000 = O(82) TO N(8) 
U(IJ) .0, 0.08000 = O(121) TO N(11) 
U(IJ) .0, 0.08000 = O(122) TO N(11) 
U(IJ) .0, 0.08000 = N(4) TO C(4) 
U(IJ) .0, 0.08000 = N(8) TO C(8) 
U(IJ) .0, 0.08000 = N(11) TO C(11) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.280000 , 0.010000 = O(41) TO N(4) 
ANGLE 120.000000 , 1.000000 = O(41) TO N(4) TO O(42) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sc1 Sc 0.0000 0.63353(3) 0.2500 0.0260 1.0000 Uani S T
Sc2 Sc 0.5000 0.61288(3) 0.2500 0.0261 1.0000 Uani S T
O1 O 0.3386(5) 0.65594(13) 0.1568(6) 0.0786 1.0000 Uani . .
O2 O 0.1067(4) 0.67688(10) 0.1747(4) 0.0476 1.0000 Uani . .
O3 O 0.4272(4) 0.61364(14) 0.4080(3) 0.0611 1.0000 Uani . .
O4 O 0.1944(4) 0.63286(12) 0.4264(3) 0.0490 1.0000 Uani . .
O5 O 0.3325(4) 0.56879(10) 0.1576(4) 0.0475 1.0000 Uani . .
O6 O 0.1055(4) 0.59051(11) 0.1788(4) 0.0574 1.0000 Uani . .
O41 O -0.139(3) 0.7220(12) -0.004(3) 0.3455 0.5000 Uani D U
O42 O -0.040(4) 0.7621(8) 0.153(4) 0.3144 0.5000 Uani D U
O81 O 0.0894(19) 0.6641(7) 0.6488(17) 0.1750 0.5000 Uani . U
O82 O 0.0662(15) 0.5997(7) 0.6189(13) 0.1525 0.5000 Uani . U
O121 O 0.346(2) 0.5340(8) -0.071(2) 0.2055 0.5000 Uani . U
O122 O 0.4240(17) 0.4876(8) 0.059(3) 0.2472 0.5000 Uani . U
N4 N -0.019(3) 0.7413(7) 0.075(3) 0.2053 0.5000 Uani D U
N8 N 0.1474(13) 0.6277(6) 0.6532(9) 0.1003 0.5000 Uani . U
N11 N 0.3204(18) 0.5093(5) 0.000(2) 0.1306 0.5000 Uani . U
C1 C 0.2291(5) 0.68100(15) 0.1384(5) 0.0444 1.0000 Uani . .
C2 C 0.2378(7) 0.71642(16) 0.0680(6) 0.0553 1.0000 Uani . .
C3 C 0.3654(11) 0.7212(2) 0.0245(12) 0.1115 1.0000 Uani . .
C4 C 0.1258(13) 0.7455(2) 0.0424(13) 0.1286 1.0000 Uani . U
C5 C 0.3412(5) 0.62364(16) 0.4718(4) 0.0435 1.0000 Uani . .
C6 C 0.4230(5) 0.62339(17) 0.6166(4) 0.0450 1.0000 Uani . .
C7 C 0.5916(6) 0.6236(2) 0.6704(5) 0.0601 1.0000 Uani . .
C8 C 0.3309(6) 0.6242(2) 0.6968(5) 0.0589 1.0000 Uani . U
C9 C 0.1839(5) 0.56642(13) 0.1386(5) 0.0400 1.0000 Uani . .
C10 C 0.0913(5) 0.53150(14) 0.0680(5) 0.0475 1.0000 Uani . .
C11 C 0.1626(7) 0.50443(19) 0.0123(8) 0.0742 1.0000 Uani . U
C12 C -0.0725(6) 0.52708(18) 0.0518(8) 0.0748 1.0000 Uani . .
H31 H 0.4448 0.7019 0.0411 0.1127 1.0000 Uiso R .
H71 H 0.6546 0.6228 0.6173 0.0646 1.0000 Uiso R .
H121 H -0.1239 0.5470 0.0795 0.0922 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sc 0.2519 0.3716 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 5_555 Sc1 O2 5_555 93.16(15) yes
O4 5_555 Sc1 O6 5_555 91.60(15) yes
O2 5_555 Sc1 O6 5_555 92.49(15) yes
O4 5_555 Sc1 O2 . 87.76(15) yes
O2 5_555 Sc1 O2 . 88.2(2) yes
O6 5_555 Sc1 O2 . 179.09(17) yes
O4 5_555 Sc1 O4 . 178.7(2) yes
O2 5_555 Sc1 O4 . 87.76(15) yes
O6 5_555 Sc1 O4 . 87.47(16) yes
O2 . Sc1 O4 . 93.16(15) yes
O4 5_555 Sc1 O6 . 87.47(16) yes
O2 5_555 Sc1 O6 . 179.09(17) yes
O6 5_555 Sc1 O6 . 86.8(2) yes
O2 . Sc1 O6 . 92.49(15) yes
O4 . Sc1 O6 . 91.60(15) yes
O5 5_655 Sc2 O3 5_655 93.26(16) yes
O5 5_655 Sc2 O1 5_655 92.47(18) yes
O3 5_655 Sc2 O1 5_655 93.39(18) yes
O5 5_655 Sc2 O1 . 178.80(16) yes
O3 5_655 Sc2 O1 . 85.55(19) yes
O1 5_655 Sc2 O1 . 87.5(3) yes
O5 5_655 Sc2 O3 . 87.80(15) yes
O3 5_655 Sc2 O3 . 178.5(3) yes
O1 5_655 Sc2 O3 . 85.55(19) yes
O1 . Sc2 O3 . 93.39(18) yes
O5 5_655 Sc2 O5 . 87.6(2) yes
O3 5_655 Sc2 O5 . 87.80(15) yes
O1 5_655 Sc2 O5 . 178.80(16) yes
O1 . Sc2 O5 . 92.47(18) yes
O3 . Sc2 O5 . 93.26(16) yes
Sc2 . O1 C1 . 158.4(4) yes
Sc1 . O2 C1 . 138.4(3) yes
Sc2 . O3 C5 . 155.7(4) yes
Sc1 . O4 C5 . 139.8(3) yes
Sc2 . O5 C9 . 129.3(3) yes
Sc1 . O6 C9 . 173.8(3) yes
O41 . N4 O42 . 121.1(9) yes
O41 . N4 C4 . 117(2) yes
O42 . N4 C4 . 120(2) yes
O81 . N8 O82 . 125.2(15) yes
O81 . N8 C8 . 115.4(15) yes
O82 . N8 C8 . 119.2(17) yes
O121 . N11 O122 . 121.5(18) yes
O121 . N11 C11 . 122(2) yes
O122 . N11 C11 . 116(2) yes
O2 . C1 O1 . 123.1(4) yes
O2 . C1 C2 . 117.8(4) yes
O1 . C1 C2 . 119.0(4) yes
C1 . C2 C3 . 119.2(5) yes
C1 . C2 C4 . 124.1(4) yes
C3 . C2 C4 . 116.7(5) yes
C4 4_565 C3 C2 . 119.6(6) yes
C4 4_565 C3 H31 . 121.6 no
C2 . C3 H31 . 118.8 no
N4 . C4 C3 4_565 115.9(10) yes
N4 . C4 C2 . 120.2(10) yes
C3 4_565 C4 C2 . 123.7(6) yes
O3 . C5 O4 . 125.4(4) yes
O3 . C5 C6 . 116.7(4) yes
O4 . C5 C6 . 117.9(4) yes
C5 . C6 C7 . 119.7(4) yes
C5 . C6 C8 . 121.1(4) yes
C7 . C6 C8 . 119.2(4) yes
C8 5_656 C7 C6 . 120.5(4) yes
C8 5_656 C7 H71 . 119.7 no
C6 . C7 H71 . 119.8 no
N8 . C8 C6 . 125.5(6) yes
N8 . C8 C7 5_656 114.1(5) yes
C6 . C8 C7 5_656 120.3(5) yes
O6 . C9 O5 . 124.2(4) yes
O6 . C9 C10 . 117.2(4) yes
O5 . C9 C10 . 118.5(4) yes
C9 . C10 C11 . 122.1(4) yes
C9 . C10 C12 . 119.7(4) yes
C11 . C10 C12 . 118.1(5) yes
N11 . C11 C12 2_565 115.5(6) yes
N11 . C11 C10 . 123.9(7) yes
C12 2_565 C11 C10 . 120.0(5) yes
C11 2_565 C12 C10 . 121.8(5) yes
C11 2_565 C12 H121 . 120.1 no
C10 . C12 H121 . 117.9 no
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
Sc1 O4 5_555 2.086(3) yes
Sc1 O2 5_555 2.078(3) yes
Sc1 O6 5_555 2.039(3) yes
Sc1 O2 . 2.078(3) yes
Sc1 O4 . 2.086(3) yes
Sc1 O6 . 2.039(3) yes
Sc2 O5 5_655 2.103(3) yes
Sc2 O3 5_655 2.056(3) yes
Sc2 O1 5_655 2.052(4) yes
Sc2 O1 . 2.052(4) yes
Sc2 O3 . 2.056(3) yes
Sc2 O5 . 2.103(3) yes
O1 C1 . 1.247(6) yes
O2 C1 . 1.268(6) yes
O3 C5 . 1.242(6) yes
O4 C5 . 1.236(5) yes
O5 C9 . 1.235(5) yes
O6 C9 . 1.249(5) yes
O41 N4 . 1.286(10) yes
O42 N4 . 1.18(3) yes
O81 N8 . 1.34(3) yes
O82 N8 . 1.18(2) yes
O121 N11 . 1.23(3) yes
O122 N11 . 1.18(3) yes
N4 C4 . 1.430(15) yes
N8 C8 . 1.499(11) yes
N11 C11 . 1.433(13) yes
C1 C2 . 1.463(7) yes
C2 C3 . 1.363(7) yes
C2 C4 . 1.355(9) yes
C3 C4 4_565 1.381(9) yes
C3 H31 . 0.929 no
C5 C6 . 1.508(6) yes
C6 C7 . 1.374(7) yes
C6 C8 . 1.386(7) yes
C7 C8 5_656 1.386(7) yes
C7 H71 . 0.933 no
C9 C10 . 1.504(6) yes
C10 C11 . 1.377(7) yes
C10 C12 . 1.377(7) yes
C11 C12 2_565 1.379(8) yes
C12 H121 . 0.928 no
loop_
_oxford_twin_element_scale_factors
0.608
0.392
