#------------------------------------------------------------------------------
#$Date: 2017-12-20 01:50:05 +0200 (Wed, 20 Dec 2017) $
#$Revision: 204366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/68/4126894.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4126894
loop_
_publ_author_name
'Hobday, Claire L.'
'Bennett, Thomas D.'
'Fairen-Jimenez, David'
'Graham, Alexander J.'
'Morrison, Carole A.'
'Allan, David R.'
'Düren, Tina'
'Moggach, Stephen A.'
_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 Zn)n n5(CH3OH)'
_chemical_formula_sum            'C13 H26 N4 O7 Zn'
_chemical_formula_weight         415.76
_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             2016-11-22
_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                   17.2510(17)
_cell_length_b                   17.2510(17)
_cell_length_c                   17.2510(17)
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      2
_cell_volume                     5133.8(9)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_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_pressure         1480000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48950
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            6212
_diffrn_reflns_theta_full        15.837
_diffrn_reflns_theta_max         15.837
_diffrn_reflns_theta_min         1.992
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.24(4)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8938
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         395
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.1235
_refine_ls_shift/su_max          0.0078792
_refine_ls_shift/su_mean         0.0009170
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 16.2 21.4 6.96 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2891
_refine_ls_wR_factor_gt          0.2834
_refine_ls_wR_factor_ref         0.2891
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              2
_reflns_number_gt                350
_reflns_number_total             403
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   4.18
_oxford_diffrn_Wilson_scale      167.58
_oxford_refine_ls_r_factor_ref   0.1265
_oxford_refine_ls_scale          0.1185(4)
_oxford_reflns_number_all        395
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'zif90 148 kbar in I-43m'
_cod_data_source_file            ja7b10897_si_001.cif
_cod_data_source_block           copi01
_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        5133.8(15)
_cod_original_sg_symbol_H-M      'I -4 3 m '
_cod_database_code               4126894
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z+1/2
y,z,x
y+1/2,z+1/2,x+1/2
z,x,y
z+1/2,x+1/2,y+1/2
y,-x,-z
y+1/2,-x+1/2,-z+1/2
z,-y,-x
z+1/2,-y+1/2,-x+1/2
x,-z,-y
x+1/2,-z+1/2,-y+1/2
-x,-y,z
-x+1/2,-y+1/2,z+1/2
-z,x,-y
-z+1/2,x+1/2,-y+1/2
-x,y,-z
-x+1/2,y+1/2,-z+1/2
-y,-z,x
-y+1/2,-z+1/2,x+1/2
-z,-x,y
-z+1/2,-x+1/2,y+1/2
-y,x,-z
-y+1/2,x+1/2,-z+1/2
-z,y,-x
-z+1/2,y+1/2,-x+1/2
-x,z,-y
-x+1/2,z+1/2,-y+1/2
-y,z,-x
-y+1/2,z+1/2,-x+1/2
z,y,x
z+1/2,y+1/2,x+1/2
x,z,y
x+1/2,z+1/2,y+1/2
y,x,z
y+1/2,x+1/2,z+1/2
y,-z,-x
y+1/2,-z+1/2,-x+1/2
-y,-x,z
-y+1/2,-x+1/2,z+1/2
-z,-y,x
-z+1/2,-y+1/2,x+1/2
-x,-z,y
-x+1/2,-z+1/2,y+1/2
x,-y,-z
x+1/2,-y+1/2,-z+1/2
z,-x,-y
z+1/2,-x+1/2,-y+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.9248(5) 0.6287(11) 0.1631(5) 0.1456 0.5000 Uani D U
C1 C 0.8684(3) 0.5127(9) 0.1316(3) 0.1323 1.0000 Uani DS TU
C2 C 0.8765(3) 0.5961(9) 0.1235(3) 0.1304 1.0000 Uani DS TU
N2 N 0.9107(4) 0.4720(8) 0.1812(4) 0.1416 1.0000 Uani D U
C3 C 0.8837(8) 0.3982(9) 0.1692(8) 0.1316 1.0000 Uani D U
Zn1 Zn 1.0000 0.5000 0.2500 0.0956 1.0000 Uani S T
H21 H 0.8584 0.6177 0.0753 0.1274 0.5000 Uiso . .
H31 H 0.9014 0.3537 0.1961 0.1153 1.0000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 25_656 C1 C2 . 122.3(5) yes
N2 25_656 C1 N2 . 115.4(10) yes
C2 . C1 N2 . 122.3(5) yes
C1 . C2 H21 25_656 115.9 no
C1 . C2 O1 25_656 118.0(6) yes
H21 25_656 C2 O1 25_656 121.9 no
C1 . C2 O1 . 118.0(6) yes
H21 25_656 C2 O1 . 17.7 no
O1 25_656 C2 O1 . 123.9(12) yes
C1 . C2 H21 . 115.9 no
H21 25_656 C2 H21 . 114.2 no
O1 25_656 C2 H21 . 17.7 no
O1 . C2 H21 . 121.9 no
C1 . N2 C3 . 101.9(7) yes
C1 . N2 Zn1 . 132.6(7) yes
C3 . N2 Zn1 . 125.1(9) yes
N2 . C3 C3 25_656 110.4(7) yes
N2 . C3 H31 . 124.6 no
C3 25_656 C3 H31 . 125.1 no
N2 . Zn1 N2 8_565 110.53(19) yes
N2 . Zn1 N2 13_765 107.4(4) yes
N2 8_565 Zn1 N2 13_765 110.53(19) yes
N2 . Zn1 N2 24_645 110.53(19) yes
N2 8_565 Zn1 N2 24_645 107.4(4) yes
N2 13_765 Zn1 N2 24_645 110.53(19) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.215(9) yes
C1 N2 25_656 1.327(6) yes
C1 C2 . 1.451(9) yes
C1 N2 . 1.327(6) yes
C2 H21 25_656 0.963 no
C2 H21 . 0.963 no
N2 C3 . 1.371(9) yes
N2 Zn1 . 2.003(9) yes
C3 C3 25_656 1.29(4) yes
C3 H31 . 0.948 no
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
0 1 5 x
0 3 3 x
0 3 7 x
2 2 12 x
0 5 5 x
