Amino acids as highly efficient modulators for single crystals of zirconium and hafnium metal‒organic frameworks
Marshall, Ross J.; Hobday, Claire L.; Murphie, Colin F.; Griffin, Sarah L.; Morrison, Carole A.; Moggach, Stephen A.; Forgan, Ross S.; Journal of Materials Chemistry A 4 (2016) 6955–; doi:10.1039/C5TA10401G

data_7236137
_publ_section_title
;
 Amino acids as highly efficient modulators for single crystals of
 zirconium and hafnium metal--organic frameworks
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              6955
_journal_paper_doi               10.1039/C5TA10401G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C84 H52 Hf6 N18 O32'
_chemical_formula_sum            'C84 H52 Hf6 N18 O32'
_chemical_formula_weight         2896.38
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-12-16
_audit_creation_method           CRYSTALS_ver_14.61_build_5811
_audit_update_record
;
2015-12-16 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.2116(9)
_cell_length_b                   29.2116(9)
_cell_length_c                   29.2116(9)
_cell_measurement_reflns_used    4185
_cell_measurement_temperature    100
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     24926.8(13)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.073
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         23.228
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5480
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -1.92
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         905
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_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.0022646
_refine_ls_shift/su_mean         0.0001488
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 8.36 10.1 3.08 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1729
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1729
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              2
_reflns_number_gt                750
_reflns_number_total             954
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.81
_oxford_diffrn_Wilson_scale      721.11
_oxford_refine_ls_r_factor_ref   0.0901
_oxford_refine_ls_scale          0.022300(5)
_oxford_reflns_number_all        905
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'ST4087s in F432'
_cod_data_source_file            c5ta10401g2.cif
_cod_data_source_block           Hf_UiO_abdc
_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/RSC/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_cell_volume        24927(2)
_cod_database_code               7236137