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_7223471
_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'
_chemical_formula_sum            'C12 H6 O6 Sc'
_chemical_formula_weight         291.13
_chemical_name_common            Sc2BDC3
_chemical_name_systematic        catena-(tris(m4-Terephthalato)-di-scandium)
_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             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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.798(2)
_cell_length_b                   20.865(4)
_cell_length_c                   34.551(6)
_cell_measurement_reflns_used    201
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     6343(2)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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 0.935
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            1914
_diffrn_reflns_theta_full        17.699
_diffrn_reflns_theta_max         20.823
_diffrn_reflns_theta_min         2.581
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9315
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.0007896
_refine_ls_shift/su_mean         0.0000501
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1114
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1114
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                540
_reflns_number_total             771
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.04
_oxford_diffrn_Wilson_scale      18.36
_oxford_refine_ls_r_factor_ref   0.0805
_oxford_refine_ls_scale          0.2443(5)
_oxford_reflns_number_all        765
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'ST2122_Mo in Fddd'
_cod_data_source_file            c5ce01989c2.cif
_cod_data_source_block           FC77fiber
_cod_depositor_comments
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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_cell_volume        6342(2)
_cod_original_sg_symbol_H-M      'F d d d '
_cod_original_formula_sum        'C12 H6 O6 Sc1'
_cod_database_code               7223471
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
END                                                                             
;