#------------------------------------------------------------------------------
#$Date: 2021-03-15 10:08:46 +0200 (Mon, 15 Mar 2021) $
#$Revision: 263034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/10/1561013.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_1561013
loop_
_publ_author_name
'Meng, Lingkun'
'Liu, Kang'
'Fu, Shuang'
'wang, Lei'
'Liang, Chen'
'Li, Guanghua'
'Li, Chunguang'
'Shi, Zhan'
_publ_section_title
;
 Microporous Cu metal-organic framework constructed from V-shaped
 tetracarboxylic ligand for selective separation of C2H2/CH4 and C2H2/N2
 at room temperature
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              285
_journal_page_last               290
_journal_paper_doi               10.1016/j.jssc.2018.06.009
_journal_volume                  265
_journal_year                    2018
_chemical_formula_moiety         'C44 H50 Cu3 N6 O23'
_chemical_formula_sum            'C44 H50 Cu3 N6 O23'
_chemical_formula_weight         1221.52
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.219(6)
_cell_length_b                   25.406(5)
_cell_length_c                   9.5433(19)
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.11
_cell_volume                     6475(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            68576
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1001P)²+24.8450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                5264
_reflns_number_total             5890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-265-285.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        6475(2)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1561013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.260060(16) 0.285539(16) 0.11249(4) 0.03164(17) Uani 1 1 d . . .
Cu2 Cu 0.04269(2) 0.5000 0.10979(7) 0.0360(2) Uani 1 2 d S . .
O1 O 0.19024(9) 0.30867(10) 0.0137(3) 0.0376(6) Uani 1 1 d . . .
O2 O 0.17331(9) 0.24910(10) -0.1697(3) 0.0363(6) Uani 1 1 d . . .
O3 O 0.06431(9) 0.44529(10) -0.0011(3) 0.0377(6) Uani 1 1 d . . .
O4 O -0.00827(9) 0.44494(11) -0.1865(3) 0.0394(6) Uani 1 1 d . . .
O5 O 0.28032(10) 0.33157(9) -0.0224(3) 0.0342(6) Uani 1 1 d . . .
O6 O 0.26380(11) 0.27308(9) -0.2082(3) 0.0348(6) Uani 1 1 d . . .
O7 O 0.27416(13) 0.32893(10) -0.6907(3) 0.0504(8) Uani 1 1 d . . .
O8 O 0.3104(3) 0.4060(3) -0.7090(7) 0.0560(12) Uani 0.50 1 d PU A 1
O8' O 0.2807(3) 0.4124(3) -0.7376(8) 0.0560(12) Uani 0.50 1 d PU A 2
O9 O 0.10516(15) 0.5000 0.3110(5) 0.0639(14) Uani 1 2 d S . .
N1 N 0.0000 0.28764(17) -0.5000 0.0403(11) Uani 1 2 d S . .
H1 H 0.0000 0.2538 -0.5000 0.048 Uiso 1 2 calc SR . .
N2 N 0.3178(3) 0.5000 -0.2263(5) 0.071(2) Uani 1 2 d S . .
H2 H 0.3354 0.5000 -0.1340 0.085 Uiso 1 2 calc SR . .
N3 N 0.1231(6) 0.5066(13) 0.5683(16) 0.0842(17) Uani 0.25 1 d PDU . 1
N3' N 0.1180(9) 0.4751(8) 0.559(2) 0.0842(17) Uani 0.25 1 d PDU . 2
C1 C 0.03307(13) 0.31334(14) -0.3767(4) 0.0336(8) Uani 1 1 d . . .
C2 C 0.07941(14) 0.29067(14) -0.3048(4) 0.0327(8) Uani 1 1 d . . .
H2A H 0.0887 0.2602 -0.3432 0.039 Uiso 1 1 calc R . .
C3 C 0.11193(13) 0.31266(14) -0.1771(4) 0.0309(7) Uani 1 1 d . . .
C4 C 0.09829(13) 0.35786(13) -0.1185(4) 0.0322(8) Uani 1 1 d . . .
H4 H 0.1200 0.3727 -0.0326 0.039 Uiso 1 1 calc R . .
C5 C 0.05174(13) 0.38117(14) -0.1886(4) 0.0311(7) Uani 1 1 d . . .
C6 C 0.01979(13) 0.35890(14) -0.3188(4) 0.0337(8) Uani 1 1 d . . .
H6 H -0.0108 0.3749 -0.3672 0.040 Uiso 1 1 calc R . .
C7 C 0.16248(13) 0.28787(13) -0.1050(4) 0.0285(7) Uani 1 1 d . . .
C8 C 0.03480(13) 0.42763(14) -0.1211(4) 0.0314(7) Uani 1 1 d . . .
C9 C 0.30550(19) 0.44995(14) -0.2911(4) 0.0458(10) Uani 1 1 d . . .
C10 C 0.29781(17) 0.41049(13) -0.2006(4) 0.0411(9) Uani 1 1 d . . .
H10 H 0.3005 0.4183 -0.1032 0.049 Uiso 1 1 calc R . .
C11 C 0.28609(14) 0.35911(13) -0.2528(4) 0.0309(7) Uani 1 1 d . . .
C12 C 0.28221(15) 0.34720(13) -0.3984(4) 0.0343(8) Uani 1 1 d . . .
H12 H 0.2741 0.3133 -0.4348 0.041 Uiso 1 1 calc R . .
C13 C 0.29050(18) 0.38630(14) -0.4886(4) 0.0435(10) Uani 1 1 d . A .
C14 C 0.3030(2) 0.43737(14) -0.4353(4) 0.0511(12) Uani 1 1 d . . .
H14 H 0.3096 0.4630 -0.4961 0.061 Uiso 1 1 calc R . .
C15 C 0.27629(13) 0.31812(12) -0.1534(4) 0.0280(7) Uani 1 1 d . . .
C16 C 0.2863(2) 0.37329(16) -0.6473(5) 0.0631(15) Uani 1 1 d . . .
C17 C 0.0918(3) 0.5000 0.4261(9) 0.0842(17) Uani 1 2 d SDU . .
C18 C 0.1086(8) 0.5000 0.6944(16) 0.0842(17) Uani 0.50 2 d SPDU . 1
C18' C 0.0992(10) 0.4834(9) 0.678(2) 0.0842(17) Uani 0.25 1 d PDU . 2
C19 C 0.1744(6) 0.5217(10) 0.589(2) 0.0842(17) Uani 0.25 1 d PDU . 1
C19' C 0.1420(9) 0.4251(8) 0.550(3) 0.0842(17) Uani 0.25 1 d PDU . 2
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'
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'
Cu Cu 0.3201 1.2651 '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
O5 Cu1 O6 166.07(10) . 7
O5 Cu1 O1 88.10(12) . .
O6 Cu1 O1 90.48(12) 7 .
O5 Cu1 O2 89.64(12) . 7
O6 Cu1 O2 88.44(11) 7 7
O1 Cu1 O2 166.17(10) . 7
O5 Cu1 O7 105.26(10) . 1_556
O6 Cu1 O7 88.65(10) 7 1_556
O1 Cu1 O7 98.14(12) . 1_556
O2 Cu1 O7 95.62(12) 7 1_556
O5 Cu1 Cu1 84.75(7) . 7
O6 Cu1 Cu1 81.33(7) 7 7
O1 Cu1 Cu1 84.24(8) . 7
O2 Cu1 Cu1 81.97(8) 7 7
O7 Cu1 Cu1 169.74(8) 1_556 7
O3 Cu2 O3 90.32(17) . 6_565
O3 Cu2 O4 168.31(11) . 5_565
O3 Cu2 O4 88.53(12) 6_565 5_565
O3 Cu2 O4 88.53(12) . 2
O3 Cu2 O4 168.31(11) 6_565 2
O4 Cu2 O4 90.25(17) 5_565 2
O3 Cu2 O9 100.02(12) . .
O3 Cu2 O9 100.02(12) 6_565 .
O4 Cu2 O9 91.63(12) 5_565 .
O4 Cu2 O9 91.63(12) 2 .
O3 Cu2 Cu2 86.26(8) . 5_565
O3 Cu2 Cu2 86.26(8) 6_565 5_565
O4 Cu2 Cu2 82.06(8) 5_565 5_565
O4 Cu2 Cu2 82.06(8) 2 5_565
O9 Cu2 Cu2 171.02(13) . 5_565
C7 O1 Cu1 122.4(2) . .
C7 O2 Cu1 125.0(2) . 7
C8 O3 Cu2 120.9(2) . .
C8 O4 Cu2 125.3(2) . 5_565
C15 O5 Cu1 122.5(2) . .
C15 O6 Cu1 125.7(2) . 7
C16 O7 Cu1 138.1(3) . 1_554
C17 O9 Cu2 112.7(5) . .
C1 N1 C1 124.6(4) . 2_554
C1 N1 H1 117.7 . .
C1 N1 H1 117.7 2_554 .
C9 N2 C9 129.2(5) . 6_565
C9 N2 H2 115.4 . .
C9 N2 H2 115.4 6_565 .
N3 N3 C17 83.0(14) 6_565 .
N3 N3 C18 83.1(13) 6_565 .
C17 N3 C18 124.3(13) . .
N3 N3 C19 105.4(16) 6_565 .
C17 N3 C19 117.4(13) . .
C18 N3 C19 118.3(13) . .
N3 N3 C19 62.7(13) 6_565 6_565
C17 N3 C19 109.8(16) . 6_565
C18 N3 C19 110.7(16) . 6_565
C19 N3 C19 43(2) . 6_565
N3' N3' C17 63.0(9) 6_565 .
N3' N3' C18' 81.5(12) 6_565 .
C17 N3' C18' 115.8(15) . .
N3' N3' C19' 150.8(13) 6_565 .
C17 N3' C19' 117.6(15) . .
C18' N3' C19' 118.6(17) . .
N3' N3' C18' 53.2(9) 6_565 6_565
C17 N3' C18' 97.7(13) . 6_565
C18' N3' C18' 28.3(15) . 6_565
C19' N3' C18' 143.7(18) . 6_565
C6 C1 C2 118.8(3) . .
C6 C1 N1 122.0(3) . .
C2 C1 N1 119.0(3) . .
C3 C2 C1 121.1(3) . .
C3 C2 H2A 119.4 . .
C1 C2 H2A 119.4 . .
C2 C3 C4 119.9(3) . .
C2 C3 C7 119.6(3) . .
C4 C3 C7 120.5(3) . .
C3 C4 C5 119.9(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 119.4(3) . .
C6 C5 C8 119.9(3) . .
C4 C5 C8 120.7(3) . .
C1 C6 C5 120.9(3) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
O2 C7 O1 126.2(3) . .
O2 C7 C3 116.7(3) . .
O1 C7 C3 117.1(3) . .
O4 C8 O3 125.3(3) . .
O4 C8 C5 117.1(3) . .
O3 C8 C5 117.6(3) . .
C10 C9 C14 118.8(3) . .
C10 C9 N2 116.5(3) . .
C14 C9 N2 124.6(4) . .
C9 C10 C11 121.3(3) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C12 C11 C10 119.5(3) . .
C12 C11 C15 120.8(3) . .
C10 C11 C15 119.7(3) . .
C13 C12 C11 119.4(3) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 120.9(3) . .
C12 C13 C16 119.4(3) . .
C14 C13 C16 119.7(3) . .
C9 C14 C13 120.0(3) . .
C9 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
O6 C15 O5 125.4(3) . .
O6 C15 C11 117.0(3) . .
O5 C15 C11 117.6(3) . .
O7 C16 O8' 121.9(5) . .
O7 C16 O8 124.0(5) . .
O8' C16 O8 36.1(4) . .
O7 C16 C13 117.8(3) . .
O8' C16 C13 116.9(4) . .
O8 C16 C13 114.9(5) . .
O9 C17 N3 125.5(10) . .
O9 C17 N3 125.5(10) . 6_565
N3 C17 N3 14(3) . 6_565
O9 C17 N3' 124.4(10) . 6_565
N3 C17 N3' 20.2(19) . 6_565
N3 C17 N3' 34.2(13) 6_565 6_565
O9 C17 N3' 124.4(10) . .
N3 C17 N3' 34.2(13) . .
N3 C17 N3' 20.2(19) 6_565 .
N3' C17 N3' 54.0(18) 6_565 .
N3 C18 N3 14(3) . 6_565
C18' C18' N3' 98.5(12) 6_565 .
C18' C18' N3' 53.2(9) 6_565 6_565
N3' C18' N3' 45.3(15) . 6_565
C19 C19 N3 74.6(16) 6_565 .
C19 C19 N3 62.7(13) 6_565 6_565
N3 C19 N3 12(2) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.956(2) .
Cu1 O6 1.976(2) 7
Cu1 O1 1.979(3) .
Cu1 O2 1.986(2) 7
Cu1 O7 2.102(2) 1_556
Cu1 Cu1 2.7212(9) 7
Cu2 O3 1.960(3) .
Cu2 O3 1.960(3) 6_565
Cu2 O4 1.974(2) 5_565
Cu2 O4 1.974(2) 2
Cu2 O9 2.146(4) .
Cu2 Cu2 2.6329(16) 5_565
O1 C7 1.266(4) .
O2 C7 1.252(4) .
O2 Cu1 1.986(2) 7
O3 C8 1.261(4) .
O4 C8 1.253(4) .
O4 Cu2 1.974(2) 5_565
O5 C15 1.266(4) .
O6 C15 1.260(4) .
O6 Cu1 1.976(2) 7
O7 C16 1.211(5) .
O7 Cu1 2.102(2) 1_554
O8 C16 1.327(8) .
O8' C16 1.292(8) .
O9 C17 1.271(10) .
N1 C1 1.404(4) .
N1 C1 1.404(4) 2_554
N1 H1 0.8600 .
N2 C9 1.408(4) .
N2 C9 1.408(4) 6_565
N2 H2 0.8600 .
N3 N3 0.34(6) 6_565
N3 C17 1.370(14) .
N3 C18 1.400(14) .
N3 C19 1.450(15) .
N3 C19 1.57(2) 6_565
N3' N3' 1.27(4) 6_565
N3' C17 1.39(2) .
N3' C18' 1.423(16) .
N3' C19' 1.456(17) .
N3' C18' 1.76(2) 6_565
C1 C6 1.386(5) .
C1 C2 1.390(5) .
C2 C3 1.385(5) .
C2 H2A 0.9300 .
C3 C4 1.386(5) .
C3 C7 1.507(5) .
C4 C5 1.398(5) .
C4 H4 0.9300 .
C5 C6 1.397(5) .
C5 C8 1.495(5) .
C6 H6 0.9300 .
C9 C10 1.386(5) .
C9 C14 1.391(5) .
C10 C11 1.398(5) .
C10 H10 0.9300 .
C11 C12 1.391(5) .
C11 C15 1.493(4) .
C12 C13 1.383(5) .
C12 H12 0.9300 .
C13 C14 1.396(5) .
C13 C16 1.516(5) .
C14 H14 0.9300 .
C17 N3 1.370(14) 6_565
C17 N3' 1.39(2) 6_565
C18 N3 1.400(14) 6_565
C18' C18' 0.84(5) 6_565
C18' N3' 1.76(2) 6_565
C19 C19 1.10(5) 6_565
C19 N3 1.57(2) 6_565
