#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:25:56 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/95/4349519.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_4349519
loop_
_publ_author_name
'Kourtellaris, Andreas'
'Moushi, Eleni E.'
'Spanopoulos, Ioannis'
'Tampaxis, Christos'
'Charalambopoulou, Georgia'
'Steriotis, Theodore A.'
'Papaefstathiou, Giannis S.'
'Trikalitis, Pantelis N.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 A microporous Cu2+MOF based on a pyridyl isophthalic acid Schiff base
 ligand with high CO2uptake
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1527
_journal_paper_doi               10.1039/C6QI00273K
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C39 H25 Cu3 N6 O13'
_chemical_formula_sum            'C39 H25 Cu3 N6 O13'
_chemical_formula_weight         976.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.532(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.657(5)
_cell_length_b                   18.686(5)
_cell_length_c                   31.503(5)
_cell_measurement_reflns_used    7804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.8460
_cell_measurement_theta_min      6.4580
_cell_volume                     7877(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.991
_diffrn_reflns_theta_max         66.991
_diffrn_reflns_theta_min         3.327
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_description       Polyhedral
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0765
_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)+(0.1545P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5213
_reflns_number_total             7255
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6qi00273k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               4349519
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.90308(5) 0.0000 0.48305(2) 0.0541(3) Uani 1 2 d S T P
Cu2 Cu 0.80976(4) 0.28179(3) 0.22732(2) 0.0611(2) Uani 1 1 d . . .
O1 O 0.94660(19) 0.07294(17) 0.44649(8) 0.0721(8) Uani 1 1 d . . .
O2 O 0.8888(2) 0.07172(17) 0.52632(9) 0.0700(7) Uani 1 1 d . . .
O3 O 0.9126(2) 0.24880(18) 0.27533(10) 0.0807(9) Uani 1 1 d . . .
O4 O 0.8129(2) 0.19547(17) 0.31376(10) 0.0772(8) Uani 1 1 d . . .
O5 O 0.7903(2) 0.36838(14) 0.25983(10) 0.0759(8) Uani 1 1 d . . .
O6 O 0.8066(3) 0.18622(15) 0.20053(12) 0.0884(10) Uani 1 1 d . U .
O7 O 0.7554(4) 0.0000 0.4435(2) 0.1130(18) Uani 1 2 d S T P
N1 N 1.5806(3) 0.1827(2) 0.30805(13) 0.0830(10) Uani 1 1 d D U .
N2 N 1.2615(4) 0.1914(4) 0.3564(2) 0.169(2) Uani 1 1 d D U .
N3 N 0.6426(10) 0.5000 0.4118(4) 0.192(4) Uani 1 2 d S TU P
N4 N 0.6845(6) 0.0000 0.3704(2) 0.115(2) Uani 1 2 d S TU P
C1 C 1.5852(5) 0.2054(3) 0.34850(17) 0.1170(16) Uani 1 1 d D U .
H1 H 1.6457 0.2261 0.3616 0.140 Uiso 1 1 calc R U .
C2 C 1.5132(5) 0.2030(4) 0.3742(2) 0.158(3) Uani 1 1 d D U .
H2 H 1.5243 0.2183 0.4028 0.189 Uiso 1 1 calc R U .
C3 C 1.4222(5) 0.1749(5) 0.3520(3) 0.178(2) Uani 1 1 d D U .
C4 C 1.4151(5) 0.1478(5) 0.3099(3) 0.166(2) Uani 1 1 d D U .
H4 H 1.3551 0.1278 0.2957 0.200 Uiso 1 1 calc R U .
C5 C 1.4966(4) 0.1500(4) 0.2885(2) 0.136(2) Uani 1 1 d D U .
H5 H 1.4918 0.1292 0.2614 0.163 Uiso 1 1 calc R U .
C6 C 1.3450(5) 0.1719(6) 0.3787(3) 0.189(2) Uani 1 1 d D U .
C7 C 1.1639(4) 0.1823(4) 0.36616(19) 0.109(2) Uani 1 1 d . . .
C8 C 1.1480(3) 0.1485(3) 0.40326(16) 0.0905(16) Uani 1 1 d . . .
H8 H 1.2022 0.1352 0.4247 0.109 Uiso 1 1 calc R U .
C9 C 1.0516(3) 0.1345(2) 0.40859(14) 0.0697(11) Uani 1 1 d . . .
C10 C 0.9719(3) 0.1567(2) 0.37820(13) 0.0641(10) Uani 1 1 d . . .
H10 H 0.9075 0.1476 0.3823 0.077 Uiso 1 1 calc R U .
C11 C 0.9853(3) 0.1925(2) 0.34136(15) 0.0733(12) Uani 1 1 d . . .
C12 C 1.0804(4) 0.2061(3) 0.33518(19) 0.1015(19) Uani 1 1 d . . .
H12 H 1.0898 0.2308 0.3107 0.122 Uiso 1 1 calc R U .
C13 C 1.0350(3) 0.0899(2) 0.44624(13) 0.0659(10) Uani 1 1 d . . .
C14 C 0.8967(3) 0.2147(2) 0.30833(14) 0.0673(11) Uani 1 1 d . . .
C15 C 0.6656(9) 0.5000 0.3661(3) 0.129(2) Uani 1 2 d S TU P
C16 C 0.6853(5) 0.4361(3) 0.34800(19) 0.1112(17) Uani 1 1 d . U .
H16 H 0.6720 0.3932 0.3607 0.133 Uiso 1 1 calc R U .
C17 C 0.7250(4) 0.4353(2) 0.31075(16) 0.0786(12) Uani 1 1 d . . .
C18 C 0.7447(4) 0.5000 0.2920(2) 0.0697(15) Uani 1 2 d S T P
H18 H 0.7709 0.5000 0.2669 0.084 Uiso 1 2 calc R U P
C19 C 0.7382(3) 0.3677(2) 0.28863(15) 0.0712(11) Uani 1 1 d . . .
C20 C 0.7583(8) 0.0000 0.4002(3) 0.126(3) Uani 1 2 d S TU P
C21 C 0.5828(7) 0.0000 0.3826(4) 0.149(4) Uani 1 2 d S TU P
H21A H 0.5317 0.0000 0.3568 0.224 Uiso 1 2 calc R U P
H21B H 0.5761 -0.0419 0.3994 0.224 Uiso 0.5 1 calc R U P
H21C H 0.5761 0.0419 0.3994 0.224 Uiso 0.5 1 calc R U P
C22 C 0.7032(8) 0.0000 0.3264(3) 0.130(3) Uani 1 2 d S TU P
H22A H 0.6407 0.0000 0.3060 0.195 Uiso 1 2 calc R U P
H22B H 0.7406 0.0419 0.3221 0.195 Uiso 0.5 1 calc R U P
H22C H 0.7406 -0.0419 0.3221 0.195 Uiso 0.5 1 calc R U P
H6 H 1.3723(8) 0.177(3) 0.4075(2) 0.156 Uiso 1 1 d D U .
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
O1 Cu1 O1 88.56(19) 6 .
O1 Cu1 O2 167.83(11) 6 .
O1 Cu1 O2 90.99(14) . .
O1 Cu1 O2 90.99(14) 6 6
O1 Cu1 O2 167.83(11) . 6
O2 Cu1 O2 86.89(19) . 6
O1 Cu1 O7 91.09(15) 6 .
O1 Cu1 O7 91.09(15) . .
O2 Cu1 O7 101.08(16) . .
O2 Cu1 O7 101.08(16) 6 .
O1 Cu1 Cu1 80.81(8) 6 5_756
O1 Cu1 Cu1 80.81(8) . 5_756
O2 Cu1 Cu1 87.11(8) . 5_756
O2 Cu1 Cu1 87.11(8) 6 5_756
O7 Cu1 Cu1 168.63(19) . 5_756
O3 Cu2 O4 167.44(11) . 7_655
O3 Cu2 O5 90.44(14) . .
O4 Cu2 O5 88.77(15) 7_655 .
O3 Cu2 O6 89.80(16) . .
O4 Cu2 O6 88.32(16) 7_655 .
O5 Cu2 O6 167.65(12) . .
O3 Cu2 N1 91.80(13) . 7_755
O4 Cu2 N1 100.64(13) 7_655 7_755
O5 Cu2 N1 101.43(14) . 7_755
O6 Cu2 N1 90.90(14) . 7_755
O3 Cu2 Cu2 82.29(8) . 7_655
O4 Cu2 Cu2 85.16(9) 7_655 7_655
O5 Cu2 Cu2 85.75(8) . 7_655
O6 Cu2 Cu2 82.05(9) . 7_655
N1 Cu2 Cu2 170.78(11) 7_755 7_655
C13 O1 Cu1 126.1(3) . .
C13 O2 Cu1 118.8(2) 2_756 .
C14 O3 Cu2 125.3(3) . .
C14 O4 Cu2 122.6(3) . 7_655
C19 O5 Cu2 121.5(3) . .
C19 O6 Cu2 125.3(3) 7_655 .
C20 O7 Cu1 111.5(6) . .
C1 N1 C5 117.2(5) . .
C1 N1 Cu2 119.6(3) . 7_755
C5 N1 Cu2 121.8(3) . 7_755
C6 N2 C7 128.2(6) . .
C20 N4 C22 116.9(9) . .
C20 N4 C21 117.3(9) . .
C22 N4 C21 125.8(8) . .
N1 C1 C2 129.9(6) . .
C1 C2 C3 112.5(6) . .
C4 C3 C2 119.5(6) . .
C4 C3 C6 127.0(7) . .
C2 C3 C6 113.2(6) . .
C3 C4 C5 121.8(7) . .
N1 C5 C4 118.7(6) . .
N2 C6 C3 109.9(7) . .
C8 C7 N2 122.9(5) . .
C8 C7 C12 119.0(4) . .
N2 C7 C12 118.0(5) . .
C7 C8 C9 120.1(4) . .
C10 C9 C8 120.2(4) . .
C10 C9 C13 119.8(4) . .
C8 C9 C13 119.8(4) . .
C9 C10 C11 121.0(4) . .
C12 C11 C10 119.7(4) . .
C12 C11 C14 120.5(4) . .
C10 C11 C14 119.7(4) . .
C11 C12 C7 119.9(4) . .
O1 C13 O2 126.4(4) . 2_756
O1 C13 C9 116.4(4) . .
O2 C13 C9 117.2(3) 2_756 .
O4 C14 O3 124.6(4) . .
O4 C14 C11 117.7(3) . .
O3 C14 C11 117.5(4) . .
C16 C15 C16 120.8(8) 6_565 .
C16 C15 N3 119.0(4) 6_565 .
C16 C15 N3 119.0(4) . .
C15 C16 C17 120.2(6) . .
C16 C17 C18 119.4(4) . .
C16 C17 C19 121.0(4) . .
C18 C17 C19 119.4(4) . .
C17 C18 C17 120.0(6) 6_565 .
O5 C19 O6 125.3(4) . 7_655
O5 C19 C17 118.2(4) . .
O6 C19 C17 116.5(4) 7_655 .
N4 C20 O7 125.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.952(3) 6
Cu1 O1 1.952(3) .
Cu1 O2 1.949(3) .
Cu1 O2 1.949(3) 6
Cu1 O7 2.148(5) .
Cu1 Cu1 2.6492(16) 5_756
Cu2 O3 1.947(3) .
Cu2 O4 1.948(3) 7_655
Cu2 O5 1.961(3) .
Cu2 O6 1.972(3) .
Cu2 N1 2.142(3) 7_755
Cu2 Cu2 2.6554(11) 7_655
O1 C13 1.250(5) .
O2 C13 1.259(5) 2_756
O3 C14 1.275(5) .
O4 C14 1.244(5) .
O4 Cu2 1.948(3) 7_655
O5 C19 1.260(5) .
O6 C19 1.260(5) 7_655
O7 C20 1.372(10) .
N1 C1 1.333(4) .
N1 C5 1.337(4) .
N1 Cu2 2.142(3) 7_755
N2 C6 1.267(9) .
N2 C7 1.436(7) .
N3 C15 1.534(13) .
N4 C20 1.233(10) .
N4 C22 1.459(12) .
N4 C21 1.513(13) .
C1 C2 1.393(4) .
C2 C3 1.399(5) .
C3 C4 1.406(5) .
C3 C6 1.475(5) .
C4 C5 1.410(5) .
C7 C8 1.383(7) .
C7 C12 1.416(7) .
C8 C9 1.385(6) .
C9 C10 1.362(6) .
C9 C13 1.503(5) .
C10 C11 1.383(5) .
C11 C12 1.375(7) .
C11 C14 1.488(6) .
C13 O2 1.259(5) 2_756
C15 C16 1.373(7) 6_565
C15 C16 1.373(7) .
C16 C17 1.388(7) .
C17 C18 1.395(5) .
C17 C19 1.472(6) .
C18 C17 1.395(5) 6_565
C19 O6 1.260(5) 7_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 -0.015 -0.015 -0.013 4736 1044 ' '
