Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks.
Hobday, Claire L.; Bennett, Thomas D.; Fairen-Jimenez, David; Graham, Alexander J.; Morrison, Carole A.; Allan, David R.; Düren, Tina; Moggach, Stephen A.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b10897

data_4126891
_publ_section_title
;
 Tuning the Swing Effect by Chemical Functionalization of Zeolitic
 Imidazolate Frameworks.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10897
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H6 N4 O2 Zn1'
_chemical_formula_sum            'C8 H6 N4 O2 Zn'
_chemical_formula_weight         255.54
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-08-04
_audit_creation_method           CRYSTALS_ver_14.61_build_5555
_audit_update_record
;
2017-08-04 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.9380(11)
_cell_length_b                   16.9380(11)
_cell_length_c                   16.9380(11)
_cell_measurement_reflns_used    6045
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     4859.4(5)
_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      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_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  0.074
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21274
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.700
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details 'Flack (1983), 374 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.16(4)
_refine_ls_extinction_coef       49000(7000)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         838
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1823
_refine_ls_shift/su_max          0.0437605
_refine_ls_shift/su_mean         0.0105700
_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: 
 16.7 22.9 6.91 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4632
_refine_ls_wR_factor_gt          0.3996
_refine_ls_wR_factor_ref         0.4629
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              1
_reflns_number_gt                637
_reflns_number_total             840
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.56
_oxford_diffrn_Wilson_scale      261.94
_oxford_refine_ls_r_factor_ref   0.2030
_oxford_refine_ls_scale          0.2402(12)
_oxford_reflns_number_all        839
_oxford_reflns_threshold_expression_ref I>-2.0\s(I)
_oxford_structure_analysis_title 'zif90 ambient in I-43m'
_cod_data_source_file            ja7b10897_si_001.cif
_cod_data_source_block           zif90
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        4859.4(9)
_cod_original_sg_symbol_H-M      'I -4 3 m '
_cod_original_formula_sum        'C8 H6 N4 O2 Zn1'
_cod_database_code               4126891