#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/19/4121953.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_4121953
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         'Sc2(BDC)3. 4.875MeOH'
_chemical_formula_sum            'C28.875 H31.5 O16.875 Sc2'
_chemical_formula_weight         738.46
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-04-23
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8641(17)
_cell_length_b                   20.698(2)
_cell_length_c                   34.229(6)
_cell_measurement_reflns_used    581
_cell_measurement_temperature    293
_cell_measurement_theta_max      21
_cell_measurement_theta_min      4
_cell_volume                     6280.0(17)
_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 0.738
_diffrn_measured_fraction_theta_max 0.684
_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  0.249
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4801
_diffrn_reflns_theta_full        17.578
_diffrn_reflns_theta_max         23.438
_diffrn_reflns_theta_min         3.072
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3054
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9424
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         795
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.0001412
_refine_ls_shift/su_mean         0.0000204
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.15P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2876
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2876
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                417
_reflns_number_total             795
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1783
_oxford_refine_ls_scale          0.04984(5)
_oxford_reflns_number_all        795
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'SCBDC02 in Fddd'
_cod_data_source_file            scbdc02.cif
_cod_data_source_block           scbdc02
_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     '-F 2uv 2vw '
_cod_original_sg_symbol_H-M      'F d d d '
_cod_original_formula_sum        'Sc2 C28.875 O16.875 H31.5'
_cod_database_code               4121953
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S 
CONT SC(1, U'S) UNTIL C(7) 
CONT C(40, U[ISO]) UNTIL C(50) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DIST   1.255,.01= O(1) TO C(1) 
DIST   1.247,.01= C(1) TO O(2) 
DIST   1.496,.01= C(1) TO C(2) 
DIST   1.369,.01= C(2) TO C(3) 
DIST   1.377,.01= C(2) TO C(4,-1,2,0,0,1) 
DIST   1.384,.01= C(3) TO C(4) 
DIST   1.251,.01= O(3) TO C(5) 
DIST   1.492,.01= C(5) TO C(6) 
DIST   1.372,.01= C(6) TO C(7) 
DIST   1.372,.01= C(6) TO C(7,-3,1,0,0,1) 
DIST   1.384,.01= C(7) TO C(7,-2,1,0,1,1) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 118,1= C(2) TO C(1) TO O(1) 
ANGL 118,1= C(2) TO C(1) TO O(2) 
ANGL 121,1= C(3) TO C(2) TO C(1) 
ANGL 120,1= C(4,-1,2,0,0,1) TO C(2) TO C(1) 
ANGL 119,1= C(4,-1,2,0,0,1) TO C(2) TO C(3) 
ANGL 120,1= C(4) TO C(3) TO C(2) 
ANGL 120,1= C(3) TO C(4) TO C(2,-1,2,0,0,1) 
ANGL 124,1= O(3,-3,1,0,0,1) TO C(5) TO O(3) 
ANGL 118,1= C(6) TO C(5) TO O(3) 
ANGL 118,1= C(6) TO C(5) TO O(3,-3,1,0,0,1) 
ANGL 120,1= C(7) TO C(6) TO C(5) 
ANGL 120,1= C(7,-3,1,0,0,1) TO C(6) TO C(5) 
ANGL 119,1= C(7,-3,1,0,0,1) TO C(6) TO C(7) 
ANGL 120,1= C(7,-2,1,0,1,1) TO C(7) TO C(6) 
DIST 1.43, 0.01 = O(5) TO C(50) 
DIST 1.43, 0.01 = O(4) TO C(40) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = O(1) TO C(1) 
VIBR .0, 0.00200 = C(1) TO O(2) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00500 = C(2) TO O(1) 
VIBR .0, 0.00500 = C(2) TO O(2) 
VIBR .0, 0.00200 = C(2) TO C(4,-1,2,0,0,1) 
VIBR .0, 0.00200 = C(2) TO C(3) 
VIBR .0, 0.00500 = C(4,-1,2,0,0,1) TO C(1) 
VIBR .0, 0.00500 = C(3) TO C(1) 
VIBR .0, 0.00500 = C(3) TO C(4,-1,2,0,0,1) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00500 = C(4) TO C(2) 
VIBR .0, 0.00500 = C(2,-1,2,0,0,1) TO C(3) 
VIBR .0, 0.00200 = O(3) TO C(5) 
VIBR .0, 0.00200 = C(5) TO C(6) 
VIBR .0, 0.00500 = O(3,-3,1,0,0,1) TO O(3) 
VIBR .0, 0.00500 = C(6) TO O(3) 
VIBR .0, 0.00500 = C(6) TO O(3,-3,1,0,0,1) 
VIBR .0, 0.00200 = C(6) TO C(7,-3,1,0,0,1) 
VIBR .0, 0.00200 = C(6) TO C(7) 
VIBR .0, 0.00500 = C(7,-3,1,0,0,1) TO C(5) 
VIBR .0, 0.00500 = C(7) TO C(5) 
VIBR .0, 0.00500 = C(7) TO C(7,-3,1,0,0,1) 
VIBR .0, 0.00200 = C(7) TO C(7,-2,1,0,1,1) 
VIBR .0, 0.00500 = C(6) TO C(7,-2,1,0,1,1) 
VIBR .0, 0.00200 = C(40) TO O(4,4,2,1,-1,-1) 
VIBR .0, 0.00200 = C(40) TO O(4) 
VIBR .0, 0.00500 = O(4) TO O(4,4,2,1,-1,-1) 
VIBR .0, 0.00200 = O(5) TO C(50) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.08000 = O(1) TO C(1) 
U(IJ) .0, 0.08000 = C(1) TO O(2) 
U(IJ) .0, 0.04000 = C(1) TO C(2) 
U(IJ) .0, 0.04000 = C(2) TO C(4,-1,2,0,0,1) 
U(IJ) .0, 0.04000 = C(2) TO C(3) 
U(IJ) .0, 0.04000 = C(3) TO C(4) 
U(IJ) .0, 0.04000 = O(3) TO C(5) 
U(IJ) .0, 0.04000 = C(5) TO C(6) 
U(IJ) .0, 0.04000 = C(6) TO C(7,-3,1,0,0,1) 
U(IJ) .0, 0.04000 = C(6) TO C(7) 
U(IJ) .0, 0.04000 = C(7) TO C(7,-2,1,0,1,1) 
U(IJ) .0, 0.04000 = C(40) TO O(4,4,2,1,-1,-1) 
U(IJ) .0, 0.04000 = C(40) TO O(4) 
U(IJ) .0, 0.08000 = O(5) TO C(50) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-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 0.3750 0.3750 0.63544(10) 0.0219 1.0000 Uani S T
O1 O 0.2410(10) 0.3331(4) 0.6791(2) 0.0405 1.0000 Uani D U
C1 C 0.1025(10) 0.3204(6) 0.6822(3) 0.0374 1.0000 Uani D U
O2 O 0.0072(11) 0.3361(4) 0.6575(2) 0.0453 1.0000 Uani D U
C2 C 0.0497(10) 0.2830(6) 0.7172(3) 0.0386 1.0000 Uani D U
C3 C 0.1493(10) 0.2651(7) 0.7458(3) 0.0541 1.0000 Uani D U
C4 C 0.1007(11) 0.2312(7) 0.7782(3) 0.0598 1.0000 Uani D U
O3 O 0.2446(9) 0.4576(3) 0.6345(3) 0.0452 1.0000 Uani D U
C5 C 0.1250 0.4858(4) 0.6250 0.0346 1.0000 Uani DS TU
C6 C 0.1250 0.5580(3) 0.6250 0.0352 1.0000 Uani DS TU
C7 C 0.2585(7) 0.5915(2) 0.6256(5) 0.0557 1.0000 Uani D U
C40 C 0.6250 0.1250 0.0658(11) 0.138(10) 1.0000 Uiso DS U
O4 O 0.679(4) 0.0719(13) 0.0881(9) 0.138(10) 0.5000 Uiso D U
O5 O 0.275(5) 0.1928(17) -0.0037(11) 0.235(15) 0.6900 Uiso D U
C50 C 0.281(8) 0.181(3) 0.0373(12) 0.235(15) 0.6900 Uiso D U
H31 H 0.2530 0.2758 0.7432 0.0654 1.0000 Uiso R .
H41 H 0.1718 0.2168 0.7970 0.0711 1.0000 Uiso R .
H71 H 0.3514 0.5688 0.6269 0.0639 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'
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
O1 29_554 Sc1 O3 29_554 92.1(4) yes
O1 29_554 Sc1 O2 16_556 91.4(3) yes
O3 29_554 Sc1 O2 16_556 89.7(3) yes
O1 29_554 Sc1 O2 18_556 178.8(4) yes
O3 29_554 Sc1 O2 18_556 89.0(4) yes
O2 16_556 Sc1 O2 18_556 88.2(6) yes
O1 29_554 Sc1 O1 . 89.1(5) yes
O3 29_554 Sc1 O1 . 89.2(3) yes
O2 16_556 Sc1 O1 . 178.8(4) yes
O2 18_556 Sc1 O1 . 91.4(3) yes
O1 29_554 Sc1 O3 . 89.2(3) yes
O3 29_554 Sc1 O3 . 178.2(6) yes
O2 16_556 Sc1 O3 . 89.0(4) yes
O2 18_556 Sc1 O3 . 89.7(3) yes
O1 . Sc1 O3 . 92.1(4) yes
Sc1 . O1 C1 . 134.3(6) yes
O1 . C1 O2 . 123.6(6) yes
O1 . C1 C2 . 118.6(5) yes
O2 . C1 C2 . 117.8(6) yes
Sc1 16_456 O2 C1 . 169.9(7) yes
C1 . C2 C4 4_556 120.3(5) yes
C1 . C2 C3 . 120.6(6) yes
C4 4_556 C2 C3 . 119.0(5) yes
C2 . C3 C4 . 120.7(6) yes
C2 . C3 H31 . 119.6 no
C4 . C3 H31 . 119.8 no
C3 . C4 C2 4_556 120.2(6) yes
C3 . C4 H41 . 119.9 no
C2 4_556 C4 H41 . 119.9 no
Sc1 . O3 C5 . 149.8(5) yes
O3 . C5 O3 18_556 124.4(6) yes
O3 . C5 C6 . 117.8(3) yes
O3 18_556 C5 C6 . 117.8(3) yes
C5 . C6 C7 18_556 120.4(3) yes
C5 . C6 C7 . 120.4(3) yes
C7 18_556 C6 C7 . 119.2(6) yes
C7 10_566 C7 C6 . 120.3(3) yes
C7 10_566 C7 H71 . 119.8 no
C6 . C7 H71 . 119.8 no
O4 27_644 C40 O4 . 115(4) yes
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 O1 29_554 2.096(8) yes
Sc1 O3 29_554 2.064(7) yes
Sc1 O2 16_556 2.044(8) yes
Sc1 O2 18_556 2.044(8) yes
Sc1 O1 . 2.096(8) yes
Sc1 O3 . 2.064(7) yes
O1 C1 . 1.259(8) yes
C1 O2 . 1.238(7) yes
C1 C2 . 1.502(7) yes
C2 C4 4_556 1.374(8) yes
C2 C3 . 1.370(8) yes
C3 C4 . 1.381(8) yes
C3 H31 . 0.950 no
C4 H41 . 0.950 no
O3 C5 . 1.253(7) yes
C5 C6 . 1.494(8) yes
C6 C7 18_556 1.372(6) yes
C6 C7 . 1.372(6) yes
C7 C7 10_566 1.386(8) yes
C7 H71 . 0.950 no
C40 O4 27_644 1.424(9) yes
C40 O4 . 1.424(9) yes
O5 C50 . 1.427(9) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C3 H31 O5 19_555 172.1(9) 0.950 2.498 3.441(19) yes
C7 H71 O4 20_655 138.5(7) 0.950 2.283 3.060(19) yes
