#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:15:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180419 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208884.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_7208884
loop_
_publ_author_name
'Huang, Sheng-Li'
'Zhang, Long'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Discrepant gas adsorption in isostructural heterometallic coordination
 polymers: strong dependence of metal identity
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              78
_journal_paper_doi               10.1039/c2ce26072g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C24 H34 Cu2 N6 O10'
_chemical_formula_weight         693.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.4050(10)
_cell_angle_beta                 81.539(2)
_cell_angle_gamma                85.676(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2345(9)
_cell_length_b                   13.4315(15)
_cell_length_c                   13.4515(15)
_cell_measurement_reflns_used    7871
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.50
_cell_volume                     1337.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10199
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        3.10
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.7544
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trigonal
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.169
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6444
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0390
_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)+(0.0679P)²+6.0835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                5954
_reflns_number_total             6444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26072g.txt
_cod_data_source_block           mo_10525a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.42098(5) 0.73691(3) 0.84447(4) 0.01631(15) Uani 1 1 d . . .
Cu2 Cu 0.0000 1.0000 1.0000 0.01303(16) Uani 1 2 d S . .
Cu3 Cu 0.5000 0.5000 0.5000 0.01373(16) Uani 1 2 d S . .
N1 N 0.3014(4) 0.6165(2) 0.9663(2) 0.0144(6) Uani 1 1 d . A .
N2 N 0.5471(4) 0.8544(2) 0.7181(3) 0.0149(6) Uani 1 1 d . A .
N3 N 0.1480(4) 1.0498(3) 1.0776(3) 0.0166(6) Uani 1 1 d D . .
H3' H 0.110(7) 1.115(2) 1.067(5) 0.036(15) Uiso 1 1 d D . .
N4 N -0.1757(4) 0.9458(3) 1.1311(3) 0.0163(6) Uani 1 1 d . . .
H4' H -0.219(8) 1.012(5) 1.125(5) 0.037(16) Uiso 1 1 d . . .
N5 N 0.4140(4) 0.6054(3) 0.3581(3) 0.0172(6) Uani 1 1 d . . .
H5 H 0.442(6) 0.686(4) 0.347(4) 0.021(12) Uiso 1 1 d . . .
N6 N 0.3260(4) 0.5459(3) 0.5968(3) 0.0168(6) Uani 1 1 d . . .
H6 H 0.355(6) 0.608(4) 0.594(4) 0.020 Uiso 1 1 d . . .
O1 O 0.3081(3) 0.8245(2) 0.9219(2) 0.0195(5) Uani 1 1 d . A .
O2 O 0.1229(4) 0.8086(2) 1.0670(2) 0.0219(6) Uani 1 1 d . . .
O3 O 0.0904(4) 0.2537(2) 1.1354(3) 0.0280(7) Uani 1 1 d . A .
O4 O 0.3202(6) 0.2916(3) 1.0202(4) 0.0536(13) Uani 1 1 d . A .
O5 O 0.5538(3) 0.6424(2) 0.7845(2) 0.0189(5) Uani 1 1 d . A .
O6 O 0.7654(4) 0.6459(2) 0.6584(2) 0.0217(6) Uani 1 1 d . . .
O7 O 0.6410(4) 1.2201(2) 0.4560(2) 0.0248(6) Uani 1 1 d . A .
O8 O 0.5083(4) 1.1850(2) 0.6248(2) 0.0226(6) Uani 1 1 d . A .
O9 O 0.2058(5) 0.7823(7) 0.7403(4) 0.0307(14) Uani 0.806(16) 1 d PD A 1
H9A H 0.230(6) 0.775(5) 0.679(3) 0.027(13) Uiso 0.806(16) 1 d PD A 1
H9B H 0.110(7) 0.754(9) 0.762(6) 0.12(4) Uiso 0.806(16) 1 d PD A 1
O9' O 0.207(2) 0.728(3) 0.7505(17) 0.0307(14) Uani 0.194(16) 1 d P A 2
H9A' H 0.230(6) 0.775(5) 0.679(3) 0.027(13) Uiso 0.194(16) 1 d P A 2
H9B' H 0.110(7) 0.754(9) 0.762(6) 0.12(4) Uiso 0.194(16) 1 d P A 2
O10 O 0.6990(4) 0.6445(2) 0.4662(3) 0.0244(6) Uani 1 1 d D . .
H10A H 0.728(9) 0.650(6) 0.531(6) 0.050(19) Uiso 1 1 d . . .
H10B H 0.634(8) 0.694(5) 0.432(6) 0.07(2) Uiso 1 1 d D . .
C1 C 0.3006(4) 0.5107(3) 0.9804(3) 0.0151(6) Uani 1 1 d . . .
H1 H 0.3765 0.4871 0.9338 0.018 Uiso 1 1 calc R A .
C2 C 0.1916(4) 0.4351(3) 1.0612(3) 0.0153(6) Uani 1 1 d . A .
C3 C 0.0820(4) 0.4719(3) 1.1286(3) 0.0162(7) Uani 1 1 d . . .
H3 H 0.0048 0.4230 1.1836 0.019 Uiso 1 1 calc R A .
C4 C 0.0857(4) 0.5800(3) 1.1152(3) 0.0171(7) Uani 1 1 d . A .
H4 H 0.0134 0.6054 1.1619 0.021 Uiso 1 1 calc R . .
C5 C 0.1964(4) 0.6496(3) 1.0328(3) 0.0143(6) Uani 1 1 d . . .
C6 C 0.2080(4) 0.7704(3) 1.0073(3) 0.0155(6) Uani 1 1 d . A .
C7 C 0.2012(5) 0.3164(3) 1.0725(3) 0.0200(7) Uani 1 1 d . . .
C8 C 0.6584(4) 0.8139(3) 0.6604(3) 0.0150(6) Uani 1 1 d . . .
C9 C 0.7557(5) 0.8810(3) 0.5660(3) 0.0211(7) Uani 1 1 d . A .
H9 H 0.8370 0.8505 0.5286 0.025 Uiso 1 1 calc R . .
C10 C 0.7322(5) 0.9932(3) 0.5275(3) 0.0198(7) Uani 1 1 d . . .
H10 H 0.7934 1.0406 0.4609 0.024 Uiso 1 1 calc R A .
C11 C 0.6178(4) 1.0359(3) 0.5873(3) 0.0168(7) Uani 1 1 d . A .
C12 C 0.5290(4) 0.9630(3) 0.6833(3) 0.0155(6) Uani 1 1 d . . .
H12 H 0.4527 0.9914 0.7256 0.019 Uiso 1 1 calc R A .
C13 C 0.6628(5) 0.6906(3) 0.7036(3) 0.0159(6) Uani 1 1 d . A .
C14 C 0.5871(5) 1.1571(3) 0.5524(3) 0.0170(7) Uani 1 1 d . . .
C15 C 0.1572(5) 0.9784(4) 1.1956(3) 0.0261(8) Uani 1 1 d . . .
H15A H 0.2299 1.0122 1.2249 0.031 Uiso 1 1 calc R . .
H15B H 0.2064 0.9067 1.2020 0.031 Uiso 1 1 calc R . .
C16 C -0.0097(6) 0.9603(4) 1.2641(3) 0.0277(9) Uani 1 1 d . . .
H16A H -0.0647 1.0323 1.2493 0.033 Uiso 1 1 calc R . .
H16B H 0.0055 0.9260 1.3431 0.033 Uiso 1 1 calc R . .
C17 C -0.1208(5) 0.8886(3) 1.2416(3) 0.0237(8) Uani 1 1 d . . .
H17A H -0.0609 0.8204 1.2463 0.028 Uiso 1 1 calc R . .
H17B H -0.2179 0.8683 1.2986 0.028 Uiso 1 1 calc R . .
C18 C -0.2902(5) 0.8800(3) 1.1083(3) 0.0219(8) Uani 1 1 d . . .
H18A H -0.3972 0.8740 1.1548 0.026 Uiso 1 1 calc R . .
H18B H -0.2443 0.8053 1.1247 0.026 Uiso 1 1 calc R . .
C19 C -0.3122(5) 0.9382(3) 0.9873(3) 0.0207(7) Uani 1 1 d . . .
H19A H -0.3835 0.8951 0.9674 0.025 Uiso 1 1 calc R . .
H19B H -0.3643 1.0111 0.9721 0.025 Uiso 1 1 calc R . .
C20 C 0.2333(5) 0.6139(3) 0.3577(3) 0.0205(7) Uani 1 1 d . . .
H20A H 0.1913 0.5423 0.3690 0.025 Uiso 1 1 calc R . .
H20B H 0.2078 0.6685 0.2849 0.025 Uiso 1 1 calc R . .
C21 C 0.1465(5) 0.6476(3) 0.4475(4) 0.0223(8) Uani 1 1 d . . .
H21A H 0.0293 0.6623 0.4368 0.027 Uiso 1 1 calc R . .
H21B H 0.1941 0.7171 0.4379 0.027 Uiso 1 1 calc R . .
C22 C 0.1565(5) 0.5642(3) 0.5659(3) 0.0215(7) Uani 1 1 d . . .
H22A H 0.0853 0.5898 0.6169 0.026 Uiso 1 1 calc R . .
H22B H 0.1134 0.4936 0.5753 0.026 Uiso 1 1 calc R . .
C23 C 0.3269(5) 0.4599(3) 0.7102(3) 0.0206(7) Uani 1 1 d . . .
H23A H 0.2637 0.3962 0.7191 0.025 Uiso 1 1 calc R . .
H23B H 0.2740 0.4886 0.7642 0.025 Uiso 1 1 calc R . .
C24 C 0.5020(5) 0.4242(3) 0.7320(3) 0.0207(7) Uani 1 1 d . . .
H24A H 0.5607 0.4845 0.7347 0.025 Uiso 1 1 calc R . .
H24B H 0.5023 0.3603 0.8038 0.025 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
N1 Cu1 O5 94.87(12) . .
N1 Cu1 O1 83.01(12) . .
O5 Cu1 O1 171.68(12) . .
N1 Cu1 N2 177.41(13) . .
O5 Cu1 N2 82.55(12) . .
O1 Cu1 N2 99.58(12) . .
N1 Cu1 O9 92.94(18) . .
O5 Cu1 O9 100.70(19) . .
O1 Cu1 O9 87.47(19) . .
N2 Cu1 O9 87.28(17) . .
N1 Cu1 O9' 82.3(6) . .
O5 Cu1 O9' 88.4(7) . .
O1 Cu1 O9' 99.2(7) . .
N2 Cu1 O9' 97.3(6) . .
O9 Cu1 O9' 17.0(7) . .
N4 Cu2 N4 180.00(15) . 2_577
N4 Cu2 N3 93.95(13) . .
N4 Cu2 N3 86.05(13) 2_577 .
N4 Cu2 N3 86.05(13) . 2_577
N4 Cu2 N3 93.95(13) 2_577 2_577
N3 Cu2 N3 180.00(12) . 2_577
N4 Cu2 O2 88.52(11) . .
N4 Cu2 O2 91.48(11) 2_577 .
N3 Cu2 O2 93.12(11) . .
N3 Cu2 O2 86.88(11) 2_577 .
N6 Cu3 N6 179.998(1) . 2_666
N6 Cu3 N5 93.35(13) . .
N6 Cu3 N5 86.65(13) 2_666 .
N6 Cu3 N5 86.65(13) . 2_666
N6 Cu3 N5 93.35(13) 2_666 2_666
N5 Cu3 N5 179.999(2) . 2_666
N6 Cu3 O10 96.07(11) . .
N6 Cu3 O10 83.93(11) 2_666 .
N5 Cu3 O10 86.57(11) . .
N5 Cu3 O10 93.43(11) 2_666 .
C5 N1 C1 119.2(3) . .
C5 N1 Cu1 113.2(2) . .
C1 N1 Cu1 127.1(2) . .
C12 N2 C8 119.0(3) . .
C12 N2 Cu1 128.8(3) . .
C8 N2 Cu1 112.1(2) . .
C19 N3 C15 110.7(3) 2_577 .
C19 N3 Cu2 105.6(2) 2_577 .
C15 N3 Cu2 116.6(2) . .
C17 N4 C18 112.8(3) . .
C17 N4 Cu2 117.3(2) . .
C18 N4 Cu2 107.1(2) . .
C20 N5 C24 111.5(3) . 2_666
C20 N5 Cu3 117.3(2) . .
C24 N5 Cu3 107.1(2) 2_666 .
C23 N6 C22 110.3(3) . .
C23 N6 Cu3 106.1(2) . .
C22 N6 Cu3 116.9(2) . .
C6 O1 Cu1 114.5(2) . .
C6 O2 Cu2 124.6(2) . .
C13 O5 Cu1 115.7(2) . .
N1 C1 C2 122.0(3) . .
C3 C2 C1 117.7(3) . .
C3 C2 C7 123.8(3) . .
C1 C2 C7 118.5(3) . .
C4 C3 C2 120.0(3) . .
C5 C4 C3 118.6(3) . .
N1 C5 C4 122.4(3) . .
N1 C5 C6 114.0(3) . .
C4 C5 C6 123.5(3) . .
O2 C6 O1 125.6(3) . .
O2 C6 C5 119.6(3) . .
O1 C6 C5 114.9(3) . .
O4 C7 O3 126.1(4) . .
O4 C7 C2 116.6(3) . .
O3 C7 C2 117.3(3) . .
N2 C8 C9 122.1(3) . .
N2 C8 C13 114.6(3) . .
C9 C8 C13 123.2(3) . .
C10 C9 C8 118.9(3) . .
C9 C10 C11 119.3(3) . .
C12 C11 C10 118.2(3) . .
C12 C11 C14 119.1(3) . .
C10 C11 C14 122.7(3) . .
N2 C12 C11 122.4(3) . .
O6 C13 O5 126.1(3) . .
O6 C13 C8 119.2(3) . .
O5 C13 C8 114.8(3) . .
O7 C14 O8 126.2(4) . .
O7 C14 C11 118.1(3) . .
O8 C14 C11 115.7(3) . .
N3 C15 C16 112.3(3) . .
C15 C16 C17 113.8(3) . .
N4 C17 C16 111.4(3) . .
N4 C18 C19 107.3(3) . .
N3 C19 C18 107.8(3) 2_577 .
N5 C20 C21 111.9(3) . .
C20 C21 C22 115.5(3) . .
N6 C22 C21 113.6(3) . .
N6 C23 C24 109.9(3) . .
N5 C24 C23 108.9(3) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.957(3) .
Cu1 O5 1.960(3) .
Cu1 O1 1.976(3) .
Cu1 N2 1.988(3) .
Cu1 O9 2.309(4) .
Cu1 O9' 2.35(2) .
Cu2 N4 2.018(3) .
Cu2 N4 2.018(3) 2_577
Cu2 N3 2.025(3) .
Cu2 N3 2.025(3) 2_577
Cu2 O2 2.528(3) .
Cu3 N6 2.029(3) .
Cu3 N6 2.029(3) 2_666
Cu3 N5 2.036(3) .
Cu3 N5 2.036(3) 2_666
Cu3 O10 2.487(3) .
N1 C5 1.339(5) .
N1 C1 1.354(4) .
N2 C12 1.337(5) .
N2 C8 1.344(5) .
N3 C19 1.478(5) 2_577
N3 C15 1.484(5) .
N4 C17 1.483(5) .
N4 C18 1.483(5) .
N5 C20 1.485(5) .
N5 C24 1.489(5) 2_666
N6 C23 1.482(5) .
N6 C22 1.488(5) .
O1 C6 1.282(4) .
O2 C6 1.234(5) .
O3 C7 1.247(5) .
O4 C7 1.228(5) .
O5 C13 1.274(4) .
O6 C13 1.233(5) .
O7 C14 1.252(5) .
O8 C14 1.262(5) .
C1 C2 1.396(5) .
C2 C3 1.394(5) .
C2 C7 1.534(5) .
C3 C4 1.389(5) .
C4 C5 1.380(5) .
C5 C6 1.520(5) .
C8 C9 1.387(5) .
C8 C13 1.509(5) .
C9 C10 1.382(5) .
C10 C11 1.395(5) .
C11 C12 1.392(5) .
C11 C14 1.506(5) .
C15 C16 1.513(6) .
C16 C17 1.521(6) .
C18 C19 1.516(6) .
C19 N3 1.478(5) 2_577
C20 C21 1.526(6) .
C21 C22 1.529(6) .
C23 C24 1.516(6) .
C24 N5 1.489(5) 2_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10B O8 0.84(2) 1.88(2) 2.711(4) 170(8) 2_676
O10 H10A O6 0.97(7) 1.77(7) 2.728(4) 173(7) .
O9 H9B O3 0.86(2) 1.97(4) 2.699(5) 143(7) 2_567
O9 H9A O7 0.859(19) 1.95(3) 2.766(5) 159(5) 2_676
N6 H6 O7 0.87(5) 2.11(6) 2.944(4) 158(5) 2_676
N5 H5 O8 1.07(5) 2.00(5) 3.041(4) 163(4) 2_676
N4 H4' O1 0.90(6) 2.12(7) 3.017(4) 170(6) 2_577
N3 H3' O3 0.87(2) 2.38(4) 3.130(4) 145(5) 1_565
