Pore Shape Modification of a Microporous Metal‒Organic Framework Using High Pressure: Accessing a New Phase with Oversized Guest Molecules
McKellar, Scott C.; Sotelo, Jorge; Greenaway, Alex; Mowat, John P. S.; Kvam, Odin; Morrison, Carole A.; Wright, Paul A.; Moggach, Stephen A.; Chemistry of Materials 28 (2016) 466–; doi:10.1021/acs.chemmater.5b02891

data_4003193
_publ_section_title
;
 Pore Shape Modification of a Microporous Metal--Organic Framework Using
 High Pressure: Accessing a New Phase with Oversized Guest Molecules
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              466
_journal_paper_doi               10.1021/acs.chemmater.5b02891
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C24 H12 O12 Sc2'
_chemical_formula_sum            'C24 H12 O12 Sc2'
_chemical_formula_weight         582.26
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-06-09
_audit_creation_method           CRYSTALS_ver_14.61_build_5555
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.681(4)
_cell_length_b                   20.723(7)
_cell_length_c                   34.341(13)
_cell_measurement_reflns_used    872
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     6178(4)
_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         200000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.780
_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'
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_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1772
_diffrn_reflns_theta_full        11.954
_diffrn_reflns_theta_max         15.525
_diffrn_reflns_theta_min         2.612
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.491
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_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_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         1.14
_refine_diff_density_min         -1.24
_refine_ls_extinction_coef       409.748
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.4507
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         267
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.1578
_refine_ls_shift/su_max          0.0038723
_refine_ls_shift/su_mean         0.0003185
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3360
_refine_ls_wR_factor_gt          0.3206
_refine_ls_wR_factor_ref         0.3360
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                196
_reflns_number_total             278
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1792
_oxford_refine_ls_scale          0.06192(18)
_oxford_reflns_number_all        267
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'ST3007s in Fddd'
_cod_data_source_file            cm5b02891_si_003.cif
_cod_data_source_block           SC2BDC3_22dmb_I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4003193