#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:59:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233388 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/58/7235863.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_7235863
loop_
_publ_author_name
'Chen, Zhijie'
'Adil, Karim'
'Weseliński, Łukasz J.'
'Belmabkhout, Youssef'
'Eddaoudi, Mohamed'
_publ_section_title
;
 A supermolecular building layer approach for gas separation and storage
 applications: the eea and rtl MOF platforms for CO2 capture and
 hydrocarbon separation
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              6276
_journal_paper_doi               10.1039/C4TA07115H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         ' C84 H38.92 Cu6 N12 O30, 2.922(H) '
_chemical_formula_sum            'C84 H41.84 Cu6 N12 O30'
_chemical_formula_weight         2080.37
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.295(5)
_cell_length_b                   18.295(5)
_cell_length_c                   69.430(18)
_cell_measurement_temperature    150(2)
_cell_volume                     20125(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  ' BRUKER ApexII X8'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3893
_diffrn_reflns_theta_full        66.33
_diffrn_reflns_theta_max         66.33
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6263
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_platon_squeeze_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. 
;
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3893
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1266P)²+0.1311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                2457
_reflns_number_total             3893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta07115h2.cif
_cod_data_source_block           eea-MOF-5_Prof.Eddaoudi_KAUST
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value ' hexagonal ' was changed to
'hexagonal' 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        20124(10)
_cod_original_sg_symbol_Hall     ' -R 3 2"c '
_cod_original_sg_symbol_H-M      ' R -3 c '
_cod_database_code               7235863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17208(4) 0.78837(4) 0.068098(10) 0.0305(3) Uani 1 1 d . . .
O2 O 0.1281(3) 0.6832(2) 0.08181(5) 0.0442(9) Uani 1 1 d . . .
O4 O 0.2120(3) 0.9002(2) 0.05768(6) 0.0529(11) Uani 1 1 d . . .
O1 O 0.2760(3) 0.8339(3) 0.08334(6) 0.0568(12) Uani 1 1 d . . .
O3 O 0.0572(2) 0.7550(3) 0.05826(5) 0.0451(9) Uani 1 1 d . . .
C1 C 0.2028(4) 0.9535(4) 0.06689(9) 0.0491(15) Uani 1 1 d . . .
C2 C 0.0962(4) 0.4683(4) 0.10848(9) 0.0528(16) Uani 1 1 d . . .
C3 C 0.1114(4) 0.5437(4) 0.09977(9) 0.0455(14) Uani 1 1 d . . .
H3 H 0.1426 0.5619 0.0885 0.068 Uiso 1 1 calc R . .
C4 C 0.0798(4) 0.5906(4) 0.10806(8) 0.0441(13) Uani 1 1 d . . .
C5 C 0.1003(3) 0.6725(3) 0.09872(7) 0.0350(12) Uani 1 1 d . . .
C6 C 0.0330(4) 0.5638(4) 0.12495(9) 0.0539(16) Uani 1 1 d . . .
H6 H 0.0126 0.5964 0.1305 0.081 Uiso 1 1 calc R . .
C7 C 0.0165(5) 0.4888(4) 0.13346(10) 0.0592(18) Uani 1 1 d . . .
C8 C 0.0496(5) 0.4424(4) 0.12531(10) 0.0625(19) Uani 1 1 d . . .
H8 H 0.0404 0.3929 0.1313 0.094 Uiso 1 1 calc R . .
N2 N -0.0336(5) 0.4590(4) 0.15041(10) 0.080(2) Uani 1 1 d . . .
C9A C -0.0711(10) 0.4808(11) 0.1592(2) 0.069(3) Uani 0.487(5) 1 d PU . 1
O5A O -0.0466(10) 0.5605(10) 0.15978(16) 0.115(4) Uani 0.487(5) 1 d PU . 1
C9B C -0.0798(9) 0.3834(11) 0.15698(19) 0.069(3) Uani 0.513(5) 1 d PU . 2
O5B O -0.0880(10) 0.3132(9) 0.14862(16) 0.115(4) Uani 0.513(5) 1 d PU . 2
C10A C 0.2081(11) 0.6776(11) 0.0073(2) 0.058(3) Uani 0.487(5) 1 d PU . 1
H10A H 0.2113 0.6566 -0.0046 0.087 Uiso 0.487(5) 1 calc PR . 1
C11A C 0.2127(8) 0.7566(9) 0.00872(16) 0.046(2) Uani 0.487(5) 1 d PU . 1
C10B C 0.1712(11) 0.6298(11) 0.0112(2) 0.058(3) Uani 0.513(5) 1 d PU . 2
H10B H 0.1553 0.5893 0.0016 0.087 Uiso 0.487(5) 1 calc PR . 2
C11B C 0.1664(8) 0.7036(8) 0.00925(15) 0.046(2) Uani 0.513(5) 1 d PU . 2
C12 C 0.1973(6) 0.6244(6) 0.02631(11) 0.079(2) Uani 1 1 d U . .
H12 H 0.1872 0.5692 0.0263 0.118 Uiso 1 1 calc R . 1
C13 C 0.2047(4) 0.6693(4) 0.04252(8) 0.0479(14) Uani 1 1 d U . .
H13 H 0.2128 0.6495 0.0542 0.072 Uiso 1 1 calc R . .
N1 N 0.2011(3) 0.7395(3) 0.04253(6) 0.0386(10) Uani 1 1 d U . .
C14 C 0.1928(6) 0.7669(6) 0.02575(9) 0.083(3) Uani 1 1 d U . .
H14 H 0.1676 0.8002 0.0263 0.125 Uiso 1 1 calc R A 1
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'
Cu Cu -1.9646 0.5888 '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 Cu1 O4 171.49(15) . .
O2 Cu1 O1 89.4(2) . .
O4 Cu1 O1 88.9(2) . .
O2 Cu1 O3 90.78(18) . .
O4 Cu1 O3 88.74(19) . .
O1 Cu1 O3 164.81(16) . .
O2 Cu1 N1 93.38(16) . .
O4 Cu1 N1 95.13(17) . .
O1 Cu1 N1 103.36(16) . .
O3 Cu1 N1 91.79(16) . .
O2 Cu1 Cu1 84.76(11) . 16_454
O4 Cu1 Cu1 86.75(11) . 16_454
O1 Cu1 Cu1 81.59(12) . 16_454
O3 Cu1 Cu1 83.30(11) . 16_454
N1 Cu1 Cu1 174.72(13) . 16_454
C5 O2 Cu1 123.5(3) . .
C1 O4 Cu1 120.6(4) . .
C1 O1 Cu1 124.6(4) 16_454 .
C5 O3 Cu1 121.8(3) 16_454 .
O4 C1 O1 126.4(5) . 16_454
O4 C1 C2 117.4(5) . 18_554
O1 C1 C2 116.1(5) 16_454 18_554
C8 C2 C3 119.2(5) . .
C8 C2 C1 120.6(5) . 18_544
C3 C2 C1 120.2(5) . 18_544
C4 C3 C2 119.6(5) . .
C3 C4 C6 120.7(5) . .
C3 C4 C5 118.0(5) . .
C6 C4 C5 121.3(5) . .
O2 C5 O3 126.2(5) . 16_454
O2 C5 C4 116.1(4) . .
O3 C5 C4 117.7(5) 16_454 .
C7 C6 C4 120.0(5) . .
C6 C7 C8 119.2(6) . .
C6 C7 N2 120.8(5) . .
C8 C7 N2 119.9(5) . .
C2 C8 C7 121.2(6) . .
C9A N2 C9B 90.0(11) . .
C9A N2 C7 134.6(9) . .
C9B N2 C7 130.8(9) . .
N2 C9A O5A 119.0(14) . .
N2 C9A C11A 115.9(15) . 35_445
O5A C9A C11A 120.4(14) . 35_445
N2 C9B O5B 124.8(11) . .
N2 C9B C11B 119.0(13) . 35_445
O5B C9B C11B 116.2(12) . 35_445
C11A C10A C12 119.8(12) . .
C14 C11A C10A 109.8(12) . .
C14 C11A C9A 120.8(12) . 29_455
C10A C11A C9A 127.8(12) . 29_455
C12 C10B C11B 113.1(13) . .
C10B C11B C14 120.6(10) . .
C10B C11B C9B 118.2(12) . 29_455
C14 C11B C9B 121.1(11) . 29_455
C10B C12 C13 127.4(11) . .
C10B C12 C10A 30.9(10) . .
C13 C12 C10A 111.8(9) . .
N1 C13 C12 123.4(6) . .
C14 N1 C13 116.4(5) . .
C14 N1 Cu1 118.2(4) . .
C13 N1 Cu1 122.9(4) . .
C11A C14 N1 132.2(8) . .
C11A C14 C11B 36.8(7) . .
N1 C14 C11B 115.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.925(4) .
Cu1 O4 1.937(4) .
Cu1 O1 1.961(4) .
Cu1 O3 1.993(4) .
Cu1 N1 2.170(4) .
Cu1 Cu1 2.6500(14) 16_454
O2 C5 1.255(6) .
O4 C1 1.245(7) .
O1 C1 1.279(7) 16_454
O3 C5 1.261(6) 16_454
C1 O1 1.279(7) 16_454
C1 C2 1.488(8) 18_554
C2 C8 1.382(9) .
C2 C3 1.400(8) .
C2 C1 1.488(8) 18_544
C3 C4 1.377(8) .
C4 C6 1.389(8) .
C4 C5 1.499(7) .
C5 O3 1.261(6) 16_454
C6 C7 1.383(9) .
C7 C8 1.386(9) .
C7 N2 1.422(8) .
N2 C9A 1.129(18) .
N2 C9B 1.291(16) .
C9A O5A 1.30(2) .
C9A C11A 1.506(18) 35_445
C9B O5B 1.35(2) .
C9B C11B 1.547(17) 35_445
C10A C11A 1.41(2) .
C10A C12 1.591(19) .
C11A C14 1.279(14) .
C11A C9A 1.506(18) 29_455
C10B C12 1.176(16) .
C10B C11B 1.40(2) .
C11B C14 1.526(15) .
C11B C9B 1.547(17) 29_455
C12 C13 1.360(9) .
C13 N1 1.319(7) .
N1 C14 1.307(7) .
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 0.000 0.000 0.000 522 114 ' '
2 0.006 0.484 0.001 6201 1792 ' '
3 0.000 0.000 0.500 522 114 ' '
4 0.333 0.667 0.167 520 114 ' '
5 0.333 0.667 0.667 520 114 ' '
6 0.667 0.333 0.333 520 114 ' '
7 0.667 0.333 0.833 520 114 ' '
