Perfluorocarbon liquid under pressure: a medium for gas delivery
McKellar, Scott C.; Sotelo, Jorge; Mowat, John P. S.; Wright, Paul A.; Moggach, Stephen A.; CrystEngComm 18 (2016) 1273–; doi:10.1039/C5CE01989C

data_7223472
_publ_section_title
;
 Perfluorocarbon liquid under pressure: a medium for gas delivery
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1273
_journal_paper_doi               10.1039/C5CE01989C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C12 H6 O6 Sc1. 0.56(CO2)'
_chemical_formula_sum            'C12.56 H6 O7.125 Sc'
_chemical_formula_weight         315.85
_chemical_name_common            Sc2BDC3
_chemical_name_systematic        catena-(tris(m4-Terephthalato)-di-scandium)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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             15-05-07
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2015-06-09 deposited with the CCDC.
2015-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.047(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7007(13)
_cell_length_b                   34.271(3)
_cell_length_c                   11.0753(12)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     3082.1(7)
_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_pressure         170000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.517
_diffrn_measured_fraction_theta_max 0.466
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4125
_diffrn_reflns_theta_full        17.041
_diffrn_reflns_theta_max         22.722
_diffrn_reflns_theta_min         3.078
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.492
_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    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
The solvent region was treated by the van der Sluis and Spek method, accounting
for 99 e/cell. This corresponds to 4.5 molecules of carbon dioxide per unit cell
and F(000), M, mu, D and the formulae have been calculated on this assumption.
;
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9725
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         906
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.1213
_refine_ls_shift/su_max          0.0001928
_refine_ls_shift/su_mean         0.0000161
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.17P)^2^ +*****P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3286
_refine_ls_wR_factor_gt          0.2927
_refine_ls_wR_factor_ref         0.3286
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                584
_reflns_number_total             972
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.44
_oxford_diffrn_Wilson_scale      54.14
_oxford_refine_ls_r_factor_ref   0.1632
_oxford_refine_ls_scale          0.2279(11)
_oxford_reflns_number_all        906
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'ST2111_0m in C2/c'
_cod_data_source_file            c5ce01989c2.cif
_cod_data_source_block           HPdata
_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/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223470--7223472.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12.56 H6 O7.125 Sc1'
_cod_database_code               7223472
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S 
CONT SC(1, U'S) 
CONT SC(2, U'S) 
CONT O(1, U[ISO]) UNTIL C(12) 
END                                                                             
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_iucr_refine_instruction_details_restraints
;
DIST   1.245,.01= O(1) TO C(1) 
DIST   1.236,.01= O(2) TO C(1) 
DIST   1.233,.01= O(3) TO C(5) 
DIST   1.242,.01= O(4) TO C(5) 
DIST   1.226,.01= O(5) TO C(9) 
DIST   1.252,.01= O(6) TO C(9) 
DIST   1.473,.01= C(1) TO C(2) 
DIST   1.347,.01= C(2) TO C(3) 
DIST   1.376,.01= C(2) TO C(4) 
DIST   1.363,.01= C(3) TO C(4,2,1,1) 
DIST   1.485,.01= C(5) TO C(6) 
DIST   1.376,.01= C(6) TO C(7) 
DIST   1.360,.01= C(6) TO C(8) 
DIST   1.363,.01= C(7) TO C(8,-1,1,2,1,1) 
DIST   1.481,.01= C(9) TO C(10) 
DIST   1.369,.01= C(10) TO C(11) 
DIST   1.350,.01= C(10) TO C(12) 
DIST   1.378,.01= C(11) TO C(12,-1,2,2,1,1) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 119,1= C(2) TO C(1) TO O(1) 
ANGL 117,1= C(2) TO C(1) TO O(2) 
ANGL 120,1= C(3) TO C(2) TO C(1) 
ANGL 121,1= C(4) TO C(2) TO C(1) 
ANGL 119,1= C(4) TO C(2) TO C(3) 
ANGL 120,1= C(4,2,1,1) TO C(3) TO C(2) 
ANGL 121,1= C(3,2,1,1) TO C(4) TO C(2) 
ANGL 124,1= O(4) TO C(5) TO O(3) 
ANGL 117,1= C(6) TO C(5) TO O(3) 
ANGL 119,1= C(6) TO C(5) TO O(4) 
ANGL 121,1= C(7) TO C(6) TO C(5) 
ANGL 121,1= C(8) TO C(6) TO C(5) 
ANGL 119,1= C(8) TO C(6) TO C(7) 
ANGL 121,1= C(8,-1,1,2,1,1) TO C(7) TO C(6) 
ANGL 121,1= C(7,-1,1,2,1,1) TO C(8) TO C(6) 
ANGL 124,1= O(6) TO C(9) TO O(5) 
ANGL 118,1= C(10) TO C(9) TO O(5) 
ANGL 117,1= C(10) TO C(9) TO O(6) 
ANGL 120,1= C(11) TO C(10) TO C(9) 
ANGL 120,1= C(12) TO C(10) TO C(9) 
ANGL 121,1= C(12) TO C(10) TO C(11) 
ANGL 120,1= C(12,-1,2,2,1,1) TO C(11) TO C(10) 
ANGL 120,1= C(11,-1,2,2,1,1) TO C(12) TO C(10) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = O(1) TO C(1) 
VIBR .0, 0.00200 = O(2) TO C(1) 
VIBR .0, 0.00200 = O(3) TO C(5) 
VIBR .0, 0.00200 = O(4) TO C(5) 
VIBR .0, 0.00200 = O(5) TO C(9) 
VIBR .0, 0.00200 = O(6) TO C(9) 
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(3) 
VIBR .0, 0.00200 = C(2) TO C(4) 
VIBR .0, 0.00500 = C(3) TO C(1) 
VIBR .0, 0.00500 = C(4) TO C(1) 
VIBR .0, 0.00500 = C(4) TO C(3) 
VIBR .0, 0.00200 = C(3) TO C(4,2,1,1) 
VIBR .0, 0.00500 = C(2) TO C(4,2,1,1) 
VIBR .0, 0.00500 = C(3,2,1,1) TO C(2) 
VIBR .0, 0.00200 = C(5) TO C(6) 
VIBR .0, 0.00500 = O(3) TO O(4) 
VIBR .0, 0.00500 = C(6) TO O(4) 
VIBR .0, 0.00500 = C(6) TO O(3) 
VIBR .0, 0.00200 = C(6) TO C(7) 
VIBR .0, 0.00200 = C(6) TO C(8) 
VIBR .0, 0.00500 = C(7) TO C(5) 
VIBR .0, 0.00500 = C(8) TO C(5) 
VIBR .0, 0.00500 = C(8) TO C(7) 
VIBR .0, 0.00200 = C(7) TO C(8,-1,1,2,1,1) 
VIBR .0, 0.00500 = C(8,-1,1,2,1,1) TO C(6) 
VIBR .0, 0.00500 = C(6) TO C(7,-1,1,2,1,1) 
VIBR .0, 0.00200 = C(9) TO C(10) 
VIBR .0, 0.00500 = O(5) TO O(6) 
VIBR .0, 0.00500 = C(10) TO O(6) 
VIBR .0, 0.00500 = C(10) TO O(5) 
VIBR .0, 0.00200 = C(10) TO C(11) 
VIBR .0, 0.00200 = C(10) TO C(12) 
VIBR .0, 0.00500 = C(11) TO C(9) 
VIBR .0, 0.00500 = C(12) TO C(9) 
VIBR .0, 0.00500 = C(12) TO C(11) 
VIBR .0, 0.00200 = C(11) TO C(12,-1,2,2,1,1) 
VIBR .0, 0.00500 = C(10) TO C(12,-1,2,2,1,1) 
VIBR .0, 0.00500 = C(10) TO C(11,-1,2,2,1,1) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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