#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:58:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229231 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045448.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_7045448
loop_
_publ_author_name
'Chen, Chun-Hui'
'Wang, Xu-Sheng'
'Li, Lan'
'Huang, Yuan-Biao'
'Cao, Rong'
_publ_section_title
;
 Highly selective sensing of Fe³⁺ by an anionic metal-organic
 framework containing uncoordinated nitrogen and carboxylate oxygen sites.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3452
_journal_page_last               3458
_journal_paper_doi               10.1039/c8dt00088c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C108 H36 N24 O50 Zn9'
_chemical_formula_weight         3057.94
_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   45.0598(4)
_cell_length_b                   45.0598(4)
_cell_length_c                   45.0598(4)
_cell_measurement_reflns_used    9542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.5200
_cell_measurement_theta_min      3.8970
_cell_volume                     91488.8(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34380
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.202
_diffrn_reflns_theta_min         3.253
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_description       block
_exptl_crystal_F_000             24352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 826 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1905P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2688
_refine_ls_wR_factor_ref         0.2972
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                2653
_reflns_number_total             6866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00088c2.cif
_cod_data_source_block           FJI-C8
_cod_depositor_comments          'Adding full bibliography for 7045448.cif.'
_cod_original_cell_volume        91489(2)
_cod_database_code               7045448
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.    
The calculated free volume of FJI-C8 with removal of guest solvent molecules and disorder 
dimethyammonium cations is 61.1% by PLATON (1.8 Angstrom probe radius). We employed 
PLATON SQUEEZE to calculate the contribution to the contribution to the diffraction 
from the solvent region and thereby produced a set of solvent-free diffraction intensities. 
The final formula was calculated from TGA and  elemental analysis data.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+1/4, z+1/4'
'-x, -y, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/4, -z+1/4, y+1/4'
'x, -y, -z'
'x+1/4, z+1/4, -y+1/4'
'z+1/4, y+1/4, -x+1/4'
'-x, y, -z'
'-z+1/4, y+1/4, x+1/4'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y+1/4, x+1/4, -z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'-x+1/4, z+1/4, y+1/4'
'-x+1/4, -z+1/4, -y+1/4'
'z+1/4, -y+1/4, x+1/4'
'-z+1/4, -y+1/4, -x+1/4'
'x, y+1/2, z+1/2'
'-y+1/4, x+3/4, z+3/4'
'-x, -y+1/2, z+1/2'
'y+1/4, -x+3/4, z+3/4'
'x+1/4, -z+3/4, y+3/4'
'x, -y+1/2, -z+1/2'
'x+1/4, z+3/4, -y+3/4'
'z+1/4, y+3/4, -x+3/4'
'-x, y+1/2, -z+1/2'
'-z+1/4, y+3/4, x+3/4'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+3/4, -z+3/4'
'-x+1/4, z+3/4, y+3/4'
'-x+1/4, -z+3/4, -y+3/4'
'z+1/4, -y+3/4, x+3/4'
'-z+1/4, -y+3/4, -x+3/4'
'x+1/2, y, z+1/2'
'-y+3/4, x+1/4, z+3/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+1/4, z+3/4'
'x+3/4, -z+1/4, y+3/4'
'x+1/2, -y, -z+1/2'
'x+3/4, z+1/4, -y+3/4'
'z+3/4, y+1/4, -x+3/4'
'-x+1/2, y, -z+1/2'
'-z+3/4, y+1/4, x+3/4'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+3/4, x+1/4, -z+3/4'
'-y+3/4, -x+1/4, -z+3/4'
'-x+3/4, z+1/4, y+3/4'
'-x+3/4, -z+1/4, -y+3/4'
'z+3/4, -y+1/4, x+3/4'
'-z+3/4, -y+1/4, -x+3/4'
'x+1/2, y+1/2, z'
'-y+3/4, x+3/4, z+1/4'
'-x+1/2, -y+1/2, z'
'y+3/4, -x+3/4, z+1/4'
'x+3/4, -z+3/4, y+1/4'
'x+1/2, -y+1/2, -z'
'x+3/4, z+3/4, -y+1/4'
'z+3/4, y+3/4, -x+1/4'
'-x+1/2, y+1/2, -z'
'-z+3/4, y+3/4, x+1/4'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+3/4, x+3/4, -z+1/4'
'-y+3/4, -x+3/4, -z+1/4'
'-x+3/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+1/4'
'z+3/4, -y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+1/4'
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.64652(4) 0.58898(4) 0.37616(4) 0.1520(9) Uani 1 1 d . . .
Zn2 Zn 0.7500 0.7500 0.48195(4) 0.1515(11) Uani 1 2 d S T P
O1 O 0.67935(19) 0.61846(19) 0.37647(19) 0.151(3) Uani 1 1 d D . .
O2 O 0.66638(18) 0.64542(19) 0.41534(19) 0.139(3) Uani 1 1 d D . .
O3 O 0.7853(2) 0.7139(2) 0.44348(16) 0.150(3) Uani 1 1 d D . .
O4 O 0.7375(2) 0.71666(19) 0.45707(17) 0.142(3) Uani 1 1 d D . .
O5 O 0.61175(17) 0.61175(17) 0.38825(17) 0.145(4) Uani 1 3 d S T P
O6 O 0.6266(2) 0.53715(17) 0.3843(2) 0.147(3) Uani 1 1 d D . .
O7 O 0.66731(16) 0.55747(16) 0.40159(17) 0.125(3) Uani 1 1 d D . .
O8 O 0.74002(17) 0.5070(2) 0.4630(2) 0.165(3) Uani 1 1 d D U .
O9 O 0.72652(19) 0.4640(2) 0.4846(2) 0.194(4) Uani 1 1 d D U .
N1 N 0.6289(2) 0.4418(2) 0.4465(2) 0.145(4) Uani 1 1 d . . .
N2 N 0.59424(17) 0.44520(18) 0.40950(19) 0.103(2) Uani 1 1 d . U .
N3 N 0.78351(18) 0.6419(2) 0.3539(2) 0.130(3) Uani 1 1 d . . .
N4 N 0.8187(2) 0.6807(2) 0.35654(17) 0.119(3) Uani 1 1 d . . .
C1 C 0.6499(2) 0.5355(2) 0.3991(2) 0.107(3) Uani 1 1 d D U .
C2 C 0.65975(19) 0.5097(2) 0.41808(18) 0.104(3) Uani 1 1 d D U .
C3 C 0.6855(2) 0.5096(2) 0.43198(19) 0.112(3) Uani 1 1 d D U .
H3 H 0.6992 0.5253 0.4289 0.134 Uiso 1 1 calc R U .
C4 C 0.6924(2) 0.4872(2) 0.45051(19) 0.137(4) Uani 1 1 d D U .
C5 C 0.6733(2) 0.4649(3) 0.4551(2) 0.145(4) Uani 1 1 d D U .
H5 H 0.6782 0.4493 0.4683 0.174 Uiso 1 1 calc R U .
C6 C 0.6462(2) 0.4648(2) 0.4406(2) 0.112(3) Uani 1 1 d D U .
C7 C 0.6397(2) 0.4879(2) 0.4216(2) 0.110(3) Uani 1 1 d D U .
H7 H 0.6214 0.4884 0.4112 0.131 Uiso 1 1 calc R U .
C8 C 0.6034(2) 0.4314(3) 0.4325(3) 0.109(3) Uani 1 1 d . . .
C9 C 0.7236(4) 0.4863(3) 0.4672(3) 0.208(8) Uani 1 1 d D U .
C10 C 0.6842(3) 0.6352(3) 0.3987(3) 0.130(4) Uani 1 1 d D U .
C11 C 0.7154(2) 0.6492(2) 0.3971(2) 0.106(3) Uani 1 1 d D U .
C12 C 0.7366(2) 0.6399(2) 0.3766(2) 0.113(3) Uani 1 1 d D U .
H12 H 0.7315 0.6253 0.3623 0.136 Uiso 1 1 calc R U .
C13 C 0.7652(2) 0.6519(2) 0.3771(2) 0.116(3) Uani 1 1 d D U .
C14 C 0.7729(3) 0.6738(2) 0.3987(2) 0.122(3) Uani 1 1 d D U .
H14 H 0.7918 0.6831 0.3984 0.146 Uiso 1 1 calc R U .
C15 C 0.7515(3) 0.6812(3) 0.4205(2) 0.132(4) Uani 1 1 d D U .
C16 C 0.7229(3) 0.6681(3) 0.4200(2) 0.129(4) Uani 1 1 d D U .
H16 H 0.7089 0.6723 0.4352 0.154 Uiso 1 1 calc R U .
C17 C 0.8088(3) 0.6561(3) 0.3432(3) 0.125(4) Uani 1 1 d . U .
C18 C 0.7590(3) 0.7057(2) 0.4428(2) 0.112(4) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Zn1 O5 108.1(3) 18_566 .
O2 Zn1 O1 95.4(4) 18_566 .
O5 Zn1 O1 104.1(4) . .
O2 Zn1 O7 119.8(4) 18_566 .
O5 Zn1 O7 125.1(4) . .
O1 Zn1 O7 96.8(4) . .
O4 Zn2 O4 110.1(5) 75_665 .
O4 Zn2 O8 103.3(4) 75_665 24_666
O4 Zn2 O8 117.0(4) . 24_666
O4 Zn2 O8 117.0(4) 75_665 8_556
O4 Zn2 O8 103.3(4) . 8_556
O8 Zn2 O8 106.6(4) 24_666 8_556
O4 Zn2 C9 95.6(4) 75_665 24_666
O4 Zn2 C9 142.8(4) . 24_666
O8 Zn2 C9 27.7(3) 24_666 24_666
O8 Zn2 C9 87.2(4) 8_556 24_666
O4 Zn2 C9 142.9(4) 75_665 8_556
O4 Zn2 C9 95.6(4) . 8_556
O8 Zn2 C9 87.2(4) 24_666 8_556
O8 Zn2 C9 27.7(3) 8_556 8_556
C9 Zn2 C9 77.3(5) 24_666 8_556
C10 O1 Zn1 122.0(8) . .
C10 O2 Zn1 128.1(9) . 17_656
C18 O4 Zn2 111.9(8) . .
Zn1 O5 Zn1 110.2(3) 17_656 18_566
Zn1 O5 Zn1 110.2(3) 17_656 .
Zn1 O5 Zn1 110.2(3) 18_566 .
C1 O7 Zn1 102.0(7) . .
C9 O8 Zn2 97.5(10) . 34_644
C6 N1 C8 131.1(10) . .
C8 N2 C8 113.5(10) . 15_656
C17 N3 C13 126.1(11) . .
C17 N4 C17 112.1(11) 86_566 .
O6 C1 O7 121.6(10) . .
O6 C1 C2 126.5(8) . .
O7 C1 C2 111.7(9) . .
C3 C2 C7 122.1(9) . .
C3 C2 C1 122.0(9) . .
C7 C2 C1 115.7(8) . .
C2 C3 C4 120.0(9) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.6(9) . .
C5 C4 C9 118.4(11) . .
C3 C4 C9 121.0(10) . .
C4 C5 C6 119.9(11) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
N1 C6 C7 126.3(9) . .
N1 C6 C5 115.3(9) . .
C7 C6 C5 118.4(9) . .
C2 C7 C6 119.0(9) . .
C2 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
N2 C8 N1 118.0(10) . .
N2 C8 N2 126.5(10) . 16_665
N1 C8 N2 115.5(11) . 16_665
O8 C9 O9 129.5(17) . .
O8 C9 C4 116.8(13) . .
O9 C9 C4 113.6(13) . .
O8 C9 Zn2 54.8(8) . 34_644
O9 C9 Zn2 75.7(9) . 34_644
C4 C9 Zn2 162.6(7) . 34_644
O2 C10 O1 127.5(12) . .
O2 C10 C11 119.2(11) . .
O1 C10 C11 111.2(10) . .
C16 C11 C12 120.9(9) . .
C16 C11 C10 116.1(9) . .
C12 C11 C10 122.3(9) . .
C11 C12 C13 120.5(9) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C12 C13 N3 114.1(9) . .
C12 C13 C14 119.9(9) . .
N3 C13 C14 125.9(9) . .
C15 C14 C13 118.2(10) . .
C15 C14 H14 120.9 . .
C13 C14 H14 120.9 . .
C14 C15 C16 120.5(10) . .
C14 C15 C18 118.4(10) . .
C16 C15 C18 120.9(10) . .
C11 C16 C15 119.5(9) . .
C11 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
N4 C17 N4 127.8(11) 61_664 .
N4 C17 N3 112.3(14) 61_664 .
N4 C17 N3 119.8(13) . .
O3 C18 O4 127.0(10) . .
O3 C18 C15 116.3(12) . .
O4 C18 C15 116.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.927(8) 18_566
Zn1 O5 1.950(5) .
Zn1 O1 1.988(7) .
Zn1 O7 2.051(8) .
Zn2 O4 1.957(8) 75_665
Zn2 O4 1.957(8) .
Zn2 O8 2.114(10) 24_666
Zn2 O8 2.114(10) 8_556
Zn2 C9 2.566(17) 24_666
Zn2 C9 2.566(17) 8_556
O1 C10 1.274(12) .
O2 C10 1.190(11) .
O2 Zn1 1.927(8) 17_656
O3 C18 1.239(11) .
O4 C18 1.264(11) .
O5 Zn1 1.950(5) 17_656
O5 Zn1 1.950(5) 18_566
O6 C1 1.247(11) .
O7 C1 1.266(10) .
O8 C9 1.203(13) .
O8 Zn2 2.114(10) 34_644
O9 C9 1.283(14) .
N1 C6 1.327(13) .
N1 C8 1.392(12) .
N2 C8 1.278(13) .
N2 C8 1.412(13) 15_656
N3 C17 1.395(12) .
N3 C13 1.403(13) .
N4 C17 1.329(15) 86_566
N4 C17 1.336(15) .
C1 C2 1.510(12) .
C2 C3 1.320(11) .
C2 C7 1.343(11) .
C3 C4 1.345(12) .
C3 H3 0.9500 .
C4 C5 1.341(12) .
C4 C9 1.592(17) .
C5 C6 1.383(11) .
C5 H5 0.9500 .
C6 C7 1.377(11) .
C7 H7 0.9500 .
C8 N2 1.412(13) 16_665
C9 Zn2 2.566(17) 34_644
C10 C11 1.541(13) .
C11 C16 1.379(12) .
C11 C12 1.391(11) .
C12 C13 1.401(11) .
C12 H12 0.9500 .
C13 C14 1.430(12) .
C14 C15 1.417(12) .
C14 H14 0.9500 .
C15 C16 1.422(12) .
C15 C18 1.528(13) .
C16 H16 0.9500 .
C17 N4 1.330(15) 61_664
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.016 -0.002 56694 16455 ' '
