#------------------------------------------------------------------------------
#$Date: 2017-05-18 04:59:59 +0300 (Thu, 18 May 2017) $
#$Revision: 196715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/82/7228270.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_7228270
loop_
_publ_author_name
'Du, Liting'
'Zhang, Jinchi'
'Lu, Zhiyong'
'Duan, Jingui'
'Xu, Li'
_publ_section_title
;
 A New Methyl-embedded (3,36)-connected Txt-type Metal-Organic Framework
 Exhibiting High H2 Adsorption Property
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00461C
_journal_year                    2017
_chemical_formula_moiety         'C26 H11 Cu2 N O9'
_chemical_formula_sum            'C26 H11 Cu2 N O9'
_chemical_formula_weight         608.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-09 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   31.0977(16)
_cell_length_b                   31.0977(16)
_cell_length_c                   31.0977(16)
_cell_measurement_reflns_used    6095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.27
_cell_volume                     30074(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            110179
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.9
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABA, (Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7296
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0703P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                2192
_reflns_number_total             3543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00461c2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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        30074(5)
_cod_database_code               7228270
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'x+1/2, z+1/2, -y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, x+1/2, -y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'z+1/2, -x+1/2, y+1/2'
'x+1/2, z+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.46325(16) 0.19506(12) 0.19506(12) 0.0502(14) Uani 1 2 d S
H1 H 0.4375 0.2058 0.2058 0.060 Uiso 1 2 calc SR
C2 C 0.46145(16) 0.16365(11) 0.16365(11) 0.0474(13) Uani 1 2 d S
C3 C 0.5000 0.14681(17) 0.14681(17) 0.052(2) Uani 1 4 d S
C4 C 0.5000 0.11264(19) 0.11264(19) 0.094(4) Uani 1 4 d S
H4A H 0.5184 0.0894 0.1213 0.141 Uiso 0.25 1 calc PR
H4B H 0.5103 0.1246 0.0861 0.141 Uiso 0.25 1 calc PR
H4C H 0.4713 0.1021 0.1087 0.141 Uiso 0.25 1 calc PR
C5 C 0.41966(18) 0.14990(12) 0.14990(12) 0.0533(14) Uani 1 2 d S
C6 C 0.38414(19) 0.14125(14) 0.14125(14) 0.0584(16) Uani 1 2 d S
C7 C 0.33946(17) 0.13168(13) 0.13168(13) 0.0513(14) Uani 1 2 d S
C8 C 0.31792(12) 0.15470(12) 0.09993(12) 0.0526(10) Uani 1 1 d .
H8 H 0.3322 0.1764 0.0851 0.063 Uiso 1 1 calc R
C9 C 0.27493(11) 0.14549(12) 0.09011(12) 0.0448(9) Uani 1 1 d .
C10 C 0.25425(16) 0.11260(12) 0.11260(12) 0.0449(13) Uani 1 2 d S
H10 H 0.2261 0.1055 0.1055 0.054 Uiso 1 2 calc SR
C11 C 0.25099(12) 0.17014(12) 0.05702(11) 0.0420(9) Uani 1 1 d .
Cu1 Cu 0.180588(17) 0.180588(17) 0.0000 0.0317(2) Uani 1 4 d SU
Cu2 Cu 0.240619(18) 0.240619(18) 0.0000 0.0343(2) Uani 1 4 d S
N1 N 0.5000 0.21081(12) 0.21081(12) 0.0412(15) Uani 1 4 d S
O1 O 0.21657(8) 0.15423(8) 0.04423(8) 0.0513(7) Uani 1 1 d U
O2 O 0.26765(8) 0.20455(8) 0.04420(8) 0.0522(7) Uani 1 1 d .
O1W O 0.13111(13) 0.13111(13) 0.0000 0.1046(19) Uani 1 4 d SU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 C1 C2 123.5(5) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 119.4(5) . .
C1 C2 C5 117.3(5) . .
C3 C2 C5 123.3(5) . .
C2 C3 C2 116.6(7) 53_655 .
C2 C3 C4 121.7(3) 53_655 .
C2 C3 C4 121.7(3) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C2 174.1(7) . .
C5 C6 C7 177.8(7) . .
C8 C7 C8 119.9(5) . 64
C8 C7 C6 120.0(2) . .
C8 C7 C6 120.0(2) 64 .
C7 C8 C9 120.6(4) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 118.7(4) . .
C10 C9 C11 119.7(3) . .
C8 C9 C11 121.6(3) . .
C9 C10 C9 121.5(5) . 64
C9 C10 H10 119.3 . .
C9 C10 H10 119.3 64 .
O1 C11 O2 126.4(3) . .
O1 C11 C9 116.6(3) . .
O2 C11 C9 117.0(3) . .
O1 Cu1 O1 89.51(16) 56 6
O1 Cu1 O1 89.15(16) 56 .
O1 Cu1 O1 167.56(15) 6 .
O1 Cu1 O1 167.56(15) 56 51
O1 Cu1 O1 89.15(16) 6 51
O1 Cu1 O1 89.51(16) . 51
O1 Cu1 O1W 96.22(7) 56 .
O1 Cu1 O1W 96.22(7) 6 .
O1 Cu1 O1W 96.22(7) . .
O1 Cu1 O1W 96.22(7) 51 .
O1 Cu1 Cu2 83.78(7) 56 .
O1 Cu1 Cu2 83.78(7) 6 .
O1 Cu1 Cu2 83.78(7) . .
O1 Cu1 Cu2 83.78(7) 51 .
O1W Cu1 Cu2 180.00(15) . .
O2 Cu2 O2 88.88(16) 6 56
O2 Cu2 O2 168.38(15) 6 .
O2 Cu2 O2 89.95(16) 56 .
O2 Cu2 O2 89.95(16) 6 51
O2 Cu2 O2 168.38(15) 56 51
O2 Cu2 O2 88.88(16) . 51
O2 Cu2 N1 95.81(7) 6 89
O2 Cu2 N1 95.81(7) 56 89
O2 Cu2 N1 95.81(7) . 89
O2 Cu2 N1 95.81(7) 51 89
O2 Cu2 Cu1 84.19(7) 6 .
O2 Cu2 Cu1 84.19(7) 56 .
O2 Cu2 Cu1 84.19(7) . .
O2 Cu2 Cu1 84.19(7) 51 .
N1 Cu2 Cu1 180.00(15) 89 .
C1 N1 C1 117.6(6) . 53_655
C1 N1 Cu2 121.2(3) . 81
C1 N1 Cu2 121.2(3) 53_655 81
C11 O1 Cu1 123.4(2) . .
C11 O2 Cu2 122.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.336(6) .
C1 C2 1.382(7) .
C1 H1 0.9300 .
C2 C3 1.409(6) .
C2 C5 1.433(7) .
C3 C2 1.409(6) 53_655
C3 C4 1.503(11) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.169(7) .
C6 C7 1.452(7) .
C7 C8 1.391(4) .
C7 C8 1.391(4) 64
C8 C9 1.401(5) .
C8 H8 0.9300 .
C9 C10 1.396(4) .
C9 C11 1.484(5) .
C10 C9 1.396(4) 64
C10 H10 0.9300 .
C11 O1 1.244(4) .
C11 O2 1.254(4) .
Cu1 O1 1.953(2) 56
Cu1 O1 1.953(2) 6
Cu1 O1 1.953(2) .
Cu1 O1 1.953(2) 51
Cu1 O1W 2.176(6) .
Cu1 Cu2 2.6401(11) .
Cu2 O2 1.963(2) 6
Cu2 O2 1.963(2) 56
Cu2 O2 1.963(2) .
Cu2 O2 1.963(2) 51
Cu2 N1 2.136(5) 89
N1 C1 1.336(6) 53_655
N1 Cu2 2.136(5) 81
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 0.0 . .
N1 C1 C2 C5 180.0 . .
C1 C2 C3 C2 0.0 . 53_655
C5 C2 C3 C2 180.0 . 53_655
C1 C2 C3 C4 180.0 . .
C5 C2 C3 C4 0.0 . .
C1 C2 C5 C6 0.000(2) . .
C3 C2 C5 C6 180.0(4) . .
C2 C5 C6 C7 0.000(10) . .
C5 C6 C7 C8 89.5(5) . .
C5 C6 C7 C8 -89.5(5) . 64
C8 C7 C8 C9 -1.6(9) 64 .
C6 C7 C8 C9 179.4(5) . .
C7 C8 C9 C10 -0.4(7) . .
C7 C8 C9 C11 178.7(4) . .
C8 C9 C10 C9 2.5(8) . 64
C11 C9 C10 C9 -176.7(3) . 64
C10 C9 C11 O1 -15.4(6) . .
C8 C9 C11 O1 165.4(4) . .
C10 C9 C11 O2 165.7(4) . .
C8 C9 C11 O2 -13.5(6) . .
O1 Cu1 Cu2 O2 -89.82(11) 56 6
O1 Cu1 Cu2 O2 0.36(11) 6 6
O1 Cu1 Cu2 O2 -179.64(11) . 6
O1 Cu1 Cu2 O2 90.18(11) 51 6
O1W Cu1 Cu2 O2 135.27(8) . 6
O1 Cu1 Cu2 O2 -0.36(11) 56 56
O1 Cu1 Cu2 O2 89.82(11) 6 56
O1 Cu1 Cu2 O2 -90.18(11) . 56
O1 Cu1 Cu2 O2 179.64(11) 51 56
O1W Cu1 Cu2 O2 -135.27(8) . 56
O1 Cu1 Cu2 O2 90.18(11) 56 .
O1 Cu1 Cu2 O2 -179.64(11) 6 .
O1 Cu1 Cu2 O2 0.36(11) . .
O1 Cu1 Cu2 O2 -89.82(11) 51 .
O1W Cu1 Cu2 O2 -44.73(8) . .
O1 Cu1 Cu2 O2 179.64(11) 56 51
O1 Cu1 Cu2 O2 -90.18(11) 6 51
O1 Cu1 Cu2 O2 89.82(11) . 51
O1 Cu1 Cu2 O2 -0.36(11) 51 51
O1W Cu1 Cu2 O2 44.73(8) . 51
O1 Cu1 Cu2 N1 134.91(8) 56 89
O1 Cu1 Cu2 N1 -134.91(8) 6 89
O1 Cu1 Cu2 N1 45.09(8) . 89
O1 Cu1 Cu2 N1 -45.09(8) 51 89
O1W Cu1 Cu2 N1 0(36) . 89
C2 C1 N1 C1 0.0 . 53_655
C2 C1 N1 Cu2 180.0 . 81
O2 C11 O1 Cu1 0.2(6) . .
C9 C11 O1 Cu1 -178.6(2) . .
O1 Cu1 O1 C11 -84.2(3) 56 .
O1 Cu1 O1 C11 -0.4(3) 6 .
O1 Cu1 O1 C11 83.4(3) 51 .
O1W Cu1 O1 C11 179.6(3) . .
Cu2 Cu1 O1 C11 -0.4(3) . .
O1 C11 O2 Cu2 0.3(6) . .
C9 C11 O2 Cu2 179.1(2) . .
O2 Cu2 O2 C11 -0.5(3) 6 .
O2 Cu2 O2 C11 83.7(3) 56 .
O2 Cu2 O2 C11 -84.7(3) 51 .
N1 Cu2 O2 C11 179.5(3) 89 .
Cu1 Cu2 O2 C11 -0.5(3) . .
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 0.126 -0.020 -0.009 19311 4673 ' '
