#------------------------------------------------------------------------------
#$Date: 2017-12-20 00:50:05 +0100 (Wed 20 de Dec de 2017) $
#$Revision: 204366 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/68/4126885.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_4126885
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         '(C6 H4 N6 O4 Zn1)n n1.63(CH3OH)'
_chemical_formula_sum            'C10.64 H10.56 N6 O5.64 Zn'
_chemical_formula_weight         342.07
_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                   17.2400(3)
_cell_length_b                   17.2400(3)
_cell_length_c                   17.2400(3)
_cell_measurement_reflns_used    5526
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     5124.03(15)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            13988
_diffrn_reflns_theta_full        24.411
_diffrn_reflns_theta_max         24.411
_diffrn_reflns_theta_min         2.894
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.46
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2082.24
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'Flack (1983), 361 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.15(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         817
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.0001178
_refine_ls_shift/su_mean         0.0000260
_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: 
 11.2 17.3 8.81 2.73 0.353 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1438
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1438
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              2
_reflns_number_gt                686
_reflns_number_total             817
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.91
_oxford_diffrn_Wilson_scale      312.68
_oxford_refine_ls_r_factor_ref   0.0596
_oxford_refine_ls_scale          0.07450(6)
_oxford_reflns_number_all        817
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'zif65 73kbar in I-43m'
_iucr_refine_instructions_details
;
#
# Punched on 22/11/16 at 17:48:05
#
#LIST     12                                                                    
BLOCK SCALE X'S  U'S 
CONT ENANTIO 
RIDE C   (   3,X'S) H   (  31,X'S) 
END                                                                             
#
# Punched on 22/11/16 at 17:48:05
#
#LIST     16                                                                    
DIST  1.2199 , 0.01 =   O(1) TO   N(2) 
DIST   1.435 , 0.01 =   N(2) TO   C(2) 
DIST  1.3265 , 0.01 =   C(2) TO   N(1) 
DIST  1.3265 , 0.01 =   C(2) TO   N(1) 
DIST   1.362 , 0.01 =   N(1) TO   C(3) 
DIST   1.382 , 0.01 =   C(3) TO   C(3) 
ANGLE  124.1 , 1.00 =  O(1) TO  N(2)  TO  O(1) 
ANGLE 117.96 , 1.00 =  O(1) TO  N(2)  TO  C(2) 
ANGLE 117.96 , 1.00 =  O(1) TO  N(2)  TO  C(2) 
ANGLE 121.57 , 1.00 =  N(2) TO  C(2)  TO  N(1) 
ANGLE 121.57 , 1.00 =  N(2) TO  C(2)  TO  N(1) 
ANGLE 116.85 , 1.00 =  N(1) TO  C(2)  TO  N(1) 
ANGLE 102.75 , 1.00 =  C(2) TO  N(1)  TO  C(3) 
ANGLE 108.81 , 1.00 =  N(1) TO  C(3)  TO  C(3) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
PLANAR 0.010000  O(1) N(2) C(2) N(1) C(3) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = O(1) TO N(2) 
VIBR .0, 0.00200 = N(2) TO C(2) 
VIBR .0, 0.00500 = O(1,17) TO O(1) 
VIBR .0, 0.00500 = C(2) TO O(1) 
VIBR .0, 0.00500 = C(2) TO O(1,17) 
VIBR .0, 0.00200 = C(2) TO N(1,17) 
VIBR .0, 0.00200 = C(2) TO N(1) 
VIBR .0, 0.00500 = N(1,17) TO N(2) 
VIBR .0, 0.00500 = N(1) TO N(2) 
VIBR .0, 0.00500 = N(1) TO N(1,17) 
VIBR .0, 0.00200 = N(1) TO C(3) 
VIBR .0, 0.00500 = C(3) TO C(2) 
VIBR .0, 0.00200 = C(3) TO C(3,17) 
VIBR .0, 0.00500 = N(1) TO C(3,17) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = O(1) TO N(2) 
U(IJ) .0, 0.04000 = N(2) TO C(2) 
U(IJ) .0, 0.04000 = C(2) TO N(1,17) 
U(IJ) .0, 0.04000 = C(2) TO N(1) 
U(IJ) .0, 0.04000 = N(1) TO C(3) 
U(IJ) .0, 0.04000 = C(3) TO C(3,17) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_cod_data_source_file            ja7b10897_si_001.cif
_cod_data_source_block           ST0064
_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        5124.0(3)
_cod_original_sg_symbol_H-M      'I -4 3 m '
_cod_original_formula_sum        'C10.64 H10.56 N6 O5.64 Zn1'
_cod_database_code               4126885
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 -0.9104(3) -0.6099(3) -0.5194(3) 0.0989 1.0000 Uani D U
N2 N -0.9320(4) -0.5822(3) -0.5822(3) 0.0746 1.0000 Uani DS TU
C2 C -0.9842(4) -0.6277(2) -0.6277(2) 0.0706 1.0000 Uani DS TU
N1 N -1.0049(4) -0.6971(2) -0.6040(2) 0.0791 1.0000 Uani D U
C3 C -1.0522(4) -0.7231(5) -0.6623(4) 0.1152 1.0000 Uani D U
Zn1 Zn -1.0000 -0.7500 -0.5000 0.0563 1.0000 Uani S T
H31 H -1.0826 -0.7717 -0.6603 0.1211 1.0000 Uiso R .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.093(3) 0.095(3) 0.108(4) 0.014(3) -0.033(3) -0.014(3)
N2 0.062(4) 0.081(3) 0.081(3) -0.001(3) -0.003(2) -0.003(2)
C2 0.093(7) 0.060(2) 0.060(2) -0.005(3) 0.001(2) 0.001(2)
N1 0.109(4) 0.062(2) 0.067(2) 0.0025(18) -0.011(4) -0.002(4)
C3 0.143(7) 0.098(5) 0.105(6) 0.033(5) -0.052(5) -0.047(5)
Zn1 0.0591(5) 0.0508(6) 0.0591(5) 0.0000 0.0000 0.0000
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
O1 . N2 O1 33_555 125.6(6) yes
O1 . N2 C2 . 117.2(3) yes
O1 33_555 N2 C2 . 117.2(3) yes
N2 . C2 N1 33_555 120.0(3) yes
N2 . C2 N1 . 120.0(3) yes
N1 33_555 C2 N1 . 119.6(5) yes
C2 . N1 C3 . 103.4(5) yes
C2 . N1 Zn1 . 132.8(3) yes
C3 . N1 Zn1 . 122.0(4) yes
C3 33_555 C3 N1 . 106.7(4) yes
C3 33_555 C3 H31 . 128.6 no
N1 . C3 H31 . 124.6 no
N1 . Zn1 N1 10_433 101.86(9) yes
N1 . Zn1 N1 17_354 126.1(2) yes
N1 10_433 Zn1 N1 17_354 101.86(9) yes
N1 . Zn1 N1 42_335 101.86(9) yes
N1 10_433 Zn1 N1 42_335 126.1(2) yes
N1 17_354 Zn1 N1 42_335 101.86(9) 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 N2 . 1.240(5) yes
N2 C2 . 1.429(7) yes
C2 N1 33_555 1.313(4) yes
C2 N1 . 1.313(4) yes
N1 C3 . 1.370(7) yes
N1 Zn1 . 2.013(4) yes
C3 C3 33_555 1.482(15) yes
C3 H31 . 0.989 no
