#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/80/7208007.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_7208007
loop_
_publ_author_name
'Cui, Guang-Hua'
'He, Cui-Hong'
'Jiao, Cui-Huan'
'Geng, Jian-Chen'
'Blatov, Vladislav A.'
_publ_section_title
;
 Two metal--organic frameworks with unique high-connected binodal network
 topologies: synthesis, structures, and catalytic properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4210
_journal_paper_doi               10.1039/c2ce25264c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C28 H20 Cu2 N9 O8'
_chemical_formula_sum            'C28 H20 Cu2 N9 O8'
_chemical_formula_weight         737.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.3370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0607(12)
_cell_length_b                   12.1512(10)
_cell_length_c                   16.2654(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2733.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24722
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.7781
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0428
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                4010
_reflns_number_total             6240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25264c.txt
_cod_data_source_block           Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7208007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C22 C 0.6608(3) -0.1472(4) 0.8740(2) 0.0459(12) Uani 1 1 d .
H22A H 0.6140 -0.0877 0.8579 0.055 Uiso 1 1 calc R
H22B H 0.6252 -0.2157 0.8575 0.055 Uiso 1 1 calc R
C7 C 1.0548(2) 0.3082(3) 0.5647(2) 0.0195(7) Uani 1 1 d .
C8 C 1.0299(2) 0.3582(3) 0.4821(2) 0.0216(7) Uani 1 1 d .
H8A H 1.0544 0.4277 0.4792 0.026 Uiso 1 1 calc R
O4 O 1.14006(17) 0.13770(19) 0.70079(15) 0.0311(6) Uani 1 1 d .
C10 C 1.0490(3) 0.1429(3) 0.6581(2) 0.0233(8) Uani 1 1 d .
C6 C 1.0186(2) 0.2033(3) 0.5699(2) 0.0195(7) Uani 1 1 d .
Cu1 Cu 0.78626(3) -0.02044(3) 0.22106(3) 0.02106(12) Uani 1 1 d .
Cu2 Cu 0.62777(3) 0.01382(3) 0.30636(3) 0.02478(13) Uani 1 1 d .
O8 O 0.59095(17) 0.12341(18) 0.21082(15) 0.0258(5) Uani 1 1 d .
O1 O 0.81439(17) 0.07120(19) 0.32759(15) 0.0271(6) Uani 1 1 d .
O5 O 0.64043(16) -0.10216(18) 0.22701(14) 0.0227(5) Uani 1 1 d .
O7 O 0.69148(16) 0.08581(18) 0.14199(14) 0.0244(5) Uani 1 1 d .
O2 O 0.89902(18) 0.1499(2) 0.25798(16) 0.0311(6) Uani 1 1 d .
O6 O 0.48503(18) -0.0987(2) 0.20212(17) 0.0345(6) Uani 1 1 d .
N7 N 0.5614(2) 0.1061(2) 0.36633(19) 0.0278(7) Uani 1 1 d .
N1 N 0.7719(2) -0.0991(2) 0.11042(18) 0.0245(7) Uani 1 1 d .
C3 C 0.8781(2) 0.1395(3) 0.3236(2) 0.0234(8) Uani 1 1 d .
C12 C 0.6195(2) 0.1298(2) 0.1468(2) 0.0198(7) Uani 1 1 d .
N6 N 0.7001(2) -0.0743(2) 0.41308(19) 0.0273(7) Uani 1 1 d .
N5 N 0.7602(2) -0.2199(3) 0.5021(2) 0.0367(8) Uani 1 1 d .
N8 N 0.4666(2) 0.2261(2) 0.3894(2) 0.0335(8) Uani 1 1 d .
C4 C 0.9338(2) 0.2026(3) 0.4079(2) 0.0202(7) Uani 1 1 d .
O3 O 0.9866(2) 0.1053(2) 0.68152(18) 0.0446(7) Uani 1 1 d .
C9 C 0.9696(2) 0.3075(3) 0.4038(2) 0.0198(7) Uani 1 1 d .
N2 N 0.7147(2) -0.1459(3) -0.02915(19) 0.0324(8) Uani 1 1 d .
N3 N 0.7441(2) -0.2423(3) 0.0175(2) 0.0385(8) Uani 1 1 d .
C11 C 0.5519(2) -0.1290(3) 0.1814(2) 0.0226(8) Uani 1 1 d .
C24 C 0.5416(3) 0.0803(3) 0.4379(3) 0.0387(10) Uani 1 1 d .
H24A H 0.5664 0.0180 0.4726 0.046 Uiso 1 1 calc R
C14 C 0.7031(3) -0.1859(3) 0.4224(2) 0.0350(9) Uani 1 1 d .
H14A H 0.6677 -0.2335 0.3763 0.042 Uiso 1 1 calc R
C23 C 0.5118(3) 0.1987(3) 0.3373(2) 0.0291(8) Uani 1 1 d .
H23A H 0.5093 0.2384 0.2875 0.035 Uiso 1 1 calc R
C5 C 0.9580(2) 0.1528(3) 0.4912(2) 0.0227(7) Uani 1 1 d .
H5A H 0.9328 0.0838 0.4941 0.027 Uiso 1 1 calc R
N4 N 0.7986(2) -0.1245(3) 0.54570(19) 0.0298(7) Uani 1 1 d .
C27 C 0.4485(3) 0.4238(3) 0.5250(3) 0.0459(11) Uani 1 1 d .
H27A H 0.4138 0.3721 0.5423 0.055 Uiso 1 1 calc R
N9 N 0.4844(3) 0.1502(3) 0.4548(2) 0.0462(9) Uani 1 1 d .
C13 C 0.7626(3) -0.0388(3) 0.4932(2) 0.0299(9) Uani 1 1 d .
H13A H 0.7780 0.0344 0.5092 0.036 Uiso 1 1 calc R
C19 C 0.7217(3) -0.1355(3) 0.8199(2) 0.0327(9) Uani 1 1 d .
C26 C 0.4541(3) 0.4142(3) 0.4431(3) 0.0333(9) Uani 1 1 d .
C2 C 0.7317(3) -0.0629(3) 0.0266(2) 0.0318(9) Uani 1 1 d .
H2A H 0.7176 0.0103 0.0099 0.038 Uiso 1 1 calc R
C16 C 0.8173(3) -0.1269(3) 0.7039(2) 0.0295(9) Uani 1 1 d .
C15 C 0.8678(3) -0.1254(4) 0.6403(2) 0.0360(10) Uani 1 1 d .
H15A H 0.9087 -0.0608 0.6519 0.043 Uiso 1 1 calc R
H15B H 0.9089 -0.1898 0.6509 0.043 Uiso 1 1 calc R
C1 C 0.7771(3) -0.2087(3) 0.1009(2) 0.0315(9) Uani 1 1 d .
H1A H 0.8021 -0.2564 0.1494 0.038 Uiso 1 1 calc R
C20 C 0.7021(3) -0.0530(4) 0.7574(3) 0.0420(10) Uani 1 1 d .
H20A H 0.6564 0.0004 0.7534 0.050 Uiso 1 1 calc R
C18 C 0.7921(3) -0.2115(4) 0.8260(3) 0.0423(10) Uani 1 1 d .
H18A H 0.8079 -0.2663 0.8693 0.051 Uiso 1 1 calc R
C25 C 0.4027(3) 0.3208(3) 0.3807(3) 0.0436(11) Uani 1 1 d .
H25A H 0.3480 0.2973 0.3936 0.052 Uiso 1 1 calc R
H25B H 0.3779 0.3472 0.3194 0.052 Uiso 1 1 calc R
C17 C 0.8396(3) -0.2075(3) 0.7684(3) 0.0405(10) Uani 1 1 d .
H17A H 0.8867 -0.2595 0.7735 0.049 Uiso 1 1 calc R
C21 C 0.7502(3) -0.0488(4) 0.7002(3) 0.0430(11) Uani 1 1 d .
H21A H 0.7366 0.0080 0.6586 0.052 Uiso 1 1 calc R
C28 C 0.5060(3) 0.4903(3) 0.4178(3) 0.0460(11) Uani 1 1 d .
H28A H 0.5105 0.4841 0.3626 0.055 Uiso 1 1 calc R
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
N2 C22 C19 115.0(3) 1_556 .
N2 C22 H22A 108.5 1_556 .
C19 C22 H22A 108.5 . .
N2 C22 H22B 108.5 1_556 .
C19 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
C8 C7 C6 119.7(3) . .
C8 C7 C12 118.2(3) . 4_666
C6 C7 C12 122.1(3) . 4_666
C9 C8 C7 121.7(3) . .
C9 C8 H8A 119.1 . .
C7 C8 H8A 119.1 . .
C10 O4 Cu1 127.5(2) . 3_756
O3 C10 O4 127.1(3) . .
O3 C10 C6 119.4(3) . .
O4 C10 C6 113.5(3) . .
C5 C6 C7 118.4(3) . .
C5 C6 C10 120.2(3) . .
C7 C6 C10 121.3(3) . .
O4 Cu1 O1 88.33(10) 3_756 .
O4 Cu1 N1 93.97(11) 3_756 .
O1 Cu1 N1 171.60(11) . .
O4 Cu1 O7 170.10(10) 3_756 .
O1 Cu1 O7 92.96(10) . .
N1 Cu1 O7 86.16(10) . .
O8 Cu2 N6 163.65(11) . .
O8 Cu2 O5 92.12(9) . .
N6 Cu2 O5 91.46(11) . .
O8 Cu2 N7 88.08(11) . .
N6 Cu2 N7 94.82(12) . .
O5 Cu2 N7 156.82(11) . .
C12 O8 Cu2 127.6(2) . .
C3 O1 Cu1 103.1(2) . .
C11 O5 Cu2 102.2(2) . .
C12 O7 Cu1 131.7(2) . .
C23 N7 C24 102.6(3) . .
C23 N7 Cu2 128.4(2) . .
C24 N7 Cu2 128.1(3) . .
C2 N1 C1 103.5(3) . .
C2 N1 Cu1 128.0(3) . .
C1 N1 Cu1 126.4(2) . .
O2 C3 O1 124.0(3) . .
O2 C3 C4 119.7(3) . .
O1 C3 C4 116.1(3) . .
O7 C12 O8 127.7(3) . .
O7 C12 C7 115.7(3) . 4_565
O8 C12 C7 116.4(3) . 4_565
C13 N6 C14 103.4(3) . .
C13 N6 Cu2 127.9(3) . .
C14 N6 Cu2 128.6(2) . .
C14 N5 N4 102.9(3) . .
C23 N8 N9 109.9(3) . .
C23 N8 C25 128.2(4) . .
N9 N8 C25 121.8(3) . .
C5 C4 C9 119.1(3) . .
C5 C4 C3 120.1(3) . .
C9 C4 C3 120.6(3) . .
C8 C9 C4 119.2(3) . .
C8 C9 C11 116.3(3) . 2_655
C4 C9 C11 124.5(3) . 2_655
C2 N2 N3 110.0(3) . .
C2 N2 C22 128.8(4) . 1_554
N3 N2 C22 120.6(3) . 1_554
C1 N3 N2 102.3(3) . .
O6 C11 O5 122.5(3) . .
O6 C11 C9 120.1(3) . 2_645
O5 C11 C9 117.2(3) . 2_645
N9 C24 N7 114.7(4) . .
N9 C24 H24A 122.6 . .
N7 C24 H24A 122.6 . .
N5 C14 N6 113.9(3) . .
N5 C14 H14A 123.1 . .
N6 C14 H14A 123.1 . .
N8 C23 N7 110.1(3) . .
N8 C23 H23A 124.9 . .
N7 C23 H23A 124.9 . .
C6 C5 C4 121.9(3) . .
C6 C5 H5A 119.0 . .
C4 C5 H5A 119.0 . .
C13 N4 N5 110.7(3) . .
C13 N4 C15 128.3(3) . .
N5 N4 C15 120.9(3) . .
C26 C27 C28 120.8(4) . 3_666
C26 C27 H27A 119.6 . .
C28 C27 H27A 119.6 3_666 .
C24 N9 N8 102.6(3) . .
N4 C13 N6 109.0(3) . .
N4 C13 H13A 125.5 . .
N6 C13 H13A 125.5 . .
C20 C19 C18 118.3(4) . .
C20 C19 C22 119.9(4) . .
C18 C19 C22 121.5(4) . .
C27 C26 C28 119.6(4) . .
C27 C26 C25 120.1(4) . .
C28 C26 C25 120.2(4) . .
N2 C2 N1 109.8(3) . .
N2 C2 H2A 125.1 . .
N1 C2 H2A 125.1 . .
C21 C16 C17 118.6(4) . .
C21 C16 C15 121.7(4) . .
C17 C16 C15 119.7(3) . .
N4 C15 C16 112.1(3) . .
N4 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
N4 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
N3 C1 N1 114.3(3) . .
N3 C1 H1A 122.8 . .
N1 C1 H1A 122.8 . .
C19 C20 C21 120.5(4) . .
C19 C20 H20A 119.8 . .
C21 C20 H20A 119.8 . .
C19 C18 C17 121.1(4) . .
C19 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
N8 C25 C26 112.3(3) . .
N8 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
N8 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.9 . .
C16 C17 C18 120.3(4) . .
C16 C17 H17A 119.8 . .
C18 C17 H17A 119.8 . .
C16 C21 C20 121.1(4) . .
C16 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
C26 C28 C27 119.6(4) . 3_666
C26 C28 H28A 120.2 . .
C27 C28 H28A 120.2 3_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C22 N2 1.459(4) 1_556
C22 C19 1.507(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C7 C8 1.385(4) .
C7 C6 1.402(4) .
C7 C12 1.506(4) 4_666
C8 C9 1.382(4) .
C8 H8A 0.9300 .
O4 C10 1.270(4) .
O4 Cu1 1.939(2) 3_756
C10 O3 1.234(4) .
C10 C6 1.512(4) .
C6 C5 1.386(4) .
Cu1 O4 1.939(2) 3_756
Cu1 O1 1.960(2) .
Cu1 N1 1.973(3) .
Cu1 O7 1.976(2) .
Cu2 O8 1.953(2) .
Cu2 N6 1.961(3) .
Cu2 O5 1.971(2) .
Cu2 N7 1.995(3) .
O8 C12 1.276(4) .
O1 C3 1.289(4) .
O5 C11 1.285(4) .
O7 C12 1.239(4) .
O2 C3 1.234(4) .
O6 C11 1.237(4) .
N7 C23 1.329(4) .
N7 C24 1.348(4) .
N1 C2 1.329(4) .
N1 C1 1.346(4) .
C3 C4 1.504(4) .
C12 C7 1.506(4) 4_565
N6 C13 1.341(4) .
N6 C14 1.364(4) .
N5 C14 1.307(4) .
N5 N4 1.363(4) .
N8 C23 1.323(4) .
N8 N9 1.352(4) .
N8 C25 1.471(5) .
C4 C5 1.394(4) .
C4 C9 1.396(4) .
C9 C11 1.505(4) 2_655
N2 C2 1.312(4) .
N2 N3 1.370(4) .
N2 C22 1.459(4) 1_554
N3 C1 1.311(4) .
C11 C9 1.505(4) 2_645
C24 N9 1.314(5) .
C24 H24A 0.9300 .
C14 H14A 0.9300 .
C23 H23A 0.9300 .
C5 H5A 0.9300 .
N4 C13 1.319(4) .
N4 C15 1.477(4) .
C27 C26 1.372(5) .
C27 C28 1.386(5) 3_666
C27 H27A 0.9300 .
C13 H13A 0.9300 .
C19 C20 1.374(5) .
C19 C18 1.379(5) .
C26 C28 1.374(6) .
C26 C25 1.515(5) .
C2 H2A 0.9300 .
C16 C21 1.371(5) .
C16 C17 1.377(5) .
C16 C15 1.507(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C1 H1A 0.9300 .
C20 C21 1.388(6) .
C20 H20A 0.9300 .
C18 C17 1.386(5) .
C18 H18A 0.9300 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C17 H17A 0.9300 .
C21 H21A 0.9300 .
C28 C27 1.386(5) 3_666
C28 H28A 0.9300 .
