#------------------------------------------------------------------------------
#$Date: 2017-11-28 10:50:00 +0200 (Tue, 28 Nov 2017) $
#$Revision: 203697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548264.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_1548264
loop_
_publ_author_name
'Jiandong Pang'
'Feilong Jiang'
'Mingyan Wu'
'Caiping Liu'
'Kongzhao Su'
'Weigang Lu'
'Daqiang Yuan'
'Maochun Hong'
_publ_section_title
;
 A porous metal-organic framework with ultrahigh acetylene uptake capacity
 under ambient conditions
;
_journal_name_full               'Nature Communications'
_journal_page_first              7575
_journal_paper_doi               10.1038/ncomms8575
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C11.5 H7.5 Cu O5.5'
_chemical_formula_weight         297.21
_space_group_crystal_system      tetragonal
_space_group_IT_number           134
_space_group_name_Hall           '-P 4ac 2bc'
_space_group_name_H-M_alt        'P 42/n n m'
_symmetry_space_group_name_Hall  '-P 4ac 2bc'
_symmetry_space_group_name_H-M   'P 42/n n m :2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.9257(3)
_cell_length_b                   17.9257(3)
_cell_length_c                   28.0627(7)
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      67.9270
_cell_measurement_theta_min      3.8140
_cell_volume                     9017.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics
;
SHELXL-2013 (Sheldrick G. M., 2013)
;
_computing_publication_material
;
SHELXL-2013 (Sheldrick G. M., 2013)
;
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick G. M., 2013)
;
_computing_structure_solution
;
SHELXL-2013 (Sheldrick G. M., 2013)
;
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18677
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.556
_diffrn_reflns_theta_min         3.827
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
;
_refine_diff_density_max         1.756
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0620P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3040
_reflns_number_total             4709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms8575-s2.cif
_cod_data_source_block           FJI-H8
_cod_original_cell_volume        9017.4(4)
_cod_original_formula_sum        'C11.50 H7.50 Cu O5.50'
_cod_database_code               1548264
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z+1/2'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'y, x, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'y-1/2, -x, -z-1/2'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z-1/2'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'
'-y, -x, z'
'y-1/2, x-1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45944(2) 0.54056(2) 0.47032(2) 0.04549(16) Uani 1 2 d S T P . .
Cu2 Cu 0.67568(3) 0.7500 0.2500 0.04549(16) Uani 1 2 d S T P . .
O1 O 0.68368(11) 0.68158(12) 0.30319(7) 0.0564(5) Uani 1 1 d . . . . .
O2 O 0.80701(11) 0.66571(12) 0.29451(7) 0.0600(5) Uani 1 1 d . . . . .
O3 O 0.55194(11) 0.55585(12) 0.43463(7) 0.0587(5) Uani 1 1 d . . . . .
O4 O 0.62051(11) 0.48795(12) 0.48556(7) 0.0602(5) Uani 1 1 d . . . . .
O5 O 0.88040(15) 0.38040(15) 0.36115(13) 0.0770(10) Uani 1 2 d S T P . .
O6 O 0.55675(19) 0.7500 0.2500 0.1037(14) Uani 1 2 d S T P . .
O7 O 0.39026(15) 0.60974(15) 0.42657(15) 0.143(2) Uani 1 2 d S T P . .
C1 C 0.74515(16) 0.65254(16) 0.31353(10) 0.0505(7) Uani 1 1 d . . . . .
C2 C 0.74428(16) 0.59646(17) 0.35339(10) 0.0519(7) Uani 1 1 d . . . . .
C3 C 0.80946(17) 0.55882(18) 0.36568(11) 0.0576(8) Uani 1 1 d . . . . .
H3 H 0.8533 0.5661 0.3473 0.069 Uiso 1 1 calc R U . . .
C4 C 0.81114(16) 0.51129(17) 0.40416(11) 0.0551(7) Uani 1 1 d . . . . .
C5 C 0.74671(17) 0.50125(16) 0.43051(11) 0.0528(7) Uani 1 1 d . . . . .
H5 H 0.7477 0.4690 0.4574 0.063 Uiso 1 1 calc R U . . .
C6 C 0.67994(16) 0.53741(16) 0.41861(10) 0.0509(6) Uani 1 1 d . . . . .
C7 C 0.67964(16) 0.58489(16) 0.37951(10) 0.0512(7) Uani 1 1 d . . . . .
H7 H 0.6349 0.6096 0.3706 0.061 Uiso 1 1 calc R U . . .
C8 C 0.61205(17) 0.52596(16) 0.44866(10) 0.0528(7) Uani 1 1 d . . . . .
C9 C 0.88230(16) 0.47643(17) 0.42127(10) 0.0545(7) Uani 1 1 d . . . . .
C10 C 0.91578(17) 0.50977(17) 0.45953(11) 0.0565(7) Uani 1 1 d . . . . .
H10 H 0.8938 0.5532 0.4730 0.068 Uiso 1 1 calc R U . . .
C11 C 0.98166(18) 0.48166(18) 0.47946(14) 0.0522(10) Uani 1 2 d S T P . .
C12 C 0.91305(18) 0.41305(18) 0.40143(16) 0.0575(10) Uani 1 2 d S T P . .
C13 C 0.8254(3) 0.3254(3) 0.3711(3) 0.132(3) Uani 1 2 d S T P . .
H13A H 0.8478 0.2850 0.3898 0.197 Uiso 0.5 1 calc R U P . .
H13B H 0.8059 0.3053 0.3411 0.197 Uiso 1 2 calc R U P . .
H13C H 0.7845 0.3480 0.3893 0.197 Uiso 0.5 1 calc R U P . .
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'
Cu Cu -1.9646 0.5888 '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'
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
O3 Cu1 O3 88.59(13) 15_665 .
O3 Cu1 O4 168.17(8) 15_665 7_556
O3 Cu1 O4 90.00(9) . 7_556
O3 Cu1 O4 90.00(9) 15_665 9_666
O3 Cu1 O4 168.17(8) . 9_666
O4 Cu1 O4 88.98(13) 7_556 9_666
O3 Cu1 O7 96.68(10) 15_665 .
O3 Cu1 O7 96.67(10) . .
O4 Cu1 O7 95.15(10) 7_556 .
O4 Cu1 O7 95.15(10) 9_666 .
O3 Cu1 Cu1 86.18(6) 15_665 9_666
O3 Cu1 Cu1 86.18(6) . 9_666
O4 Cu1 Cu1 82.01(6) 7_556 9_666
O4 Cu1 Cu1 82.01(6) 9_666 9_666
O7 Cu1 Cu1 175.99(12) . 9_666
O1 Cu2 O1 171.51(12) . 5_565
O1 Cu2 O2 89.17(9) . 3_665
O1 Cu2 O2 89.51(9) 5_565 3_665
O1 Cu2 O2 89.50(9) . 6_655
O1 Cu2 O2 89.17(9) 5_565 6_655
O2 Cu2 O2 162.01(12) 3_665 6_655
O1 Cu2 O6 94.25(6) . .
O1 Cu2 O6 94.25(6) 5_565 .
O2 Cu2 O6 99.00(6) 3_665 .
O2 Cu2 O6 99.00(6) 6_655 .
O1 Cu2 Cu2 85.75(6) . 3_665
O1 Cu2 Cu2 85.75(6) 5_565 3_665
O2 Cu2 Cu2 81.00(6) 3_665 3_665
O2 Cu2 Cu2 81.00(6) 6_655 3_665
O6 Cu2 Cu2 180.0 . 3_665
C1 O1 Cu2 120.44(19) . .
C1 O2 Cu2 123.36(19) . 3_665
C8 O3 Cu1 120.19(19) . .
C8 O4 Cu1 125.2(2) . 9_666
C12 O5 C13 114.9(5) . .
O1 C1 O2 127.0(3) . .
O1 C1 C2 116.2(3) . .
O2 C1 C2 116.9(3) . .
C7 C2 C3 119.8(3) . .
C7 C2 C1 120.1(3) . .
C3 C2 C1 120.0(3) . .
C4 C3 C2 120.9(3) . .
C3 C4 C5 118.8(3) . .
C3 C4 C9 121.9(3) . .
C5 C4 C9 119.0(3) . .
C4 C5 C6 121.7(3) . .
C7 C6 C5 118.4(3) . .
C7 C6 C8 121.8(3) . .
C5 C6 C8 119.8(3) . .
C2 C7 C6 120.4(3) . .
O4 C8 O3 126.3(3) . .
O4 C8 C6 116.4(3) . .
O3 C8 C6 117.4(3) . .
C10 C9 C12 120.1(3) . .
C10 C9 C4 116.3(3) . .
C12 C9 C4 123.6(3) . .
C9 C10 C11 121.8(3) . .
C10 C11 C10 116.6(4) . 16_655
C10 C11 C11 121.70(19) . 9_766
C10 C11 C11 121.69(19) 16_655 9_766
C9 C12 C9 119.6(4) 16_655 .
C9 C12 O5 120.2(2) 16_655 .
C9 C12 O5 120.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.957(2) 15_665
Cu1 O3 1.957(2) .
Cu1 O4 1.962(2) 7_556
Cu1 O4 1.962(2) 9_666
Cu1 O7 2.141(3) .
Cu1 Cu1 2.6465(10) 9_666
Cu2 O1 1.9374(19) .
Cu2 O1 1.9374(19) 5_565
Cu2 O2 1.985(2) 3_665
Cu2 O2 1.985(2) 6_655
Cu2 O6 2.132(3) .
Cu2 Cu2 2.6645(11) 3_665
O1 C1 1.253(3) .
O2 C1 1.253(3) .
O2 Cu2 1.985(2) 3_665
O3 C8 1.266(3) .
O4 C8 1.249(3) .
O4 Cu1 1.962(2) 9_666
O5 C12 1.401(5) .
O5 C13 1.423(8) .
C1 C2 1.504(4) .
C2 C7 1.387(4) .
C2 C3 1.393(4) .
C3 C4 1.376(4) .
C4 C5 1.383(4) .
C4 C9 1.499(4) .
C5 C6 1.401(4) .
C6 C7 1.389(4) .
C6 C8 1.495(4) .
C9 C10 1.367(4) .
C9 C12 1.380(4) .
C10 C11 1.401(4) .
C11 C10 1.401(4) 16_655
C11 C11 1.481(8) 9_766
C12 C9 1.380(4) 16_655
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 -0.010 -0.005 -0.005 20799 6171 ' '
