#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511140.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_4511140
loop_
_publ_author_name
'Wen, Li-Li'
'Wang, Feng'
'Feng, Juan'
'Lv, Kang-Le'
'Wang, Cheng-Gang'
'Li, Dong-Feng'
_publ_section_title
;
 Structures, Photoluminescence, and Photocatalytic Properties of Six New
 Metal−Organic Frameworks Based on Aromatic Polycarboxylate Acids
 and Rigid Imidazole-Based Synthons
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3581
_journal_paper_doi               10.1021/cg900317d
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C54 H40 Cu3 N8 O15'
_chemical_formula_weight         1231.56
_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                 99.438(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0054(8)
_cell_length_b                   20.5792(17)
_cell_length_c                   13.5181(11)
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.194
_cell_measurement_theta_min      2.497
_cell_volume                     2471.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15673
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'deep blue'
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4831
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0496
_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)+(0.0867P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                3757
_reflns_number_total             4831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900317d_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2yac'
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4511140
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.14429(4) 0.71158(2) 0.37718(3) 0.02624(16) Uani 1 1 d . . .
Cu2 Cu 1.0000 0.5000 0.5000 0.0315(2) Uani 1 2 d S . .
C1 C 0.8929(4) 0.59956(18) 0.3570(3) 0.0251(8) Uani 1 1 d . . .
C2 C 0.7659(4) 0.63713(17) 0.2966(3) 0.0234(7) Uani 1 1 d . . .
C3 C 0.6262(4) 0.64241(18) 0.3287(3) 0.0253(8) Uani 1 1 d . . .
H3 H 0.6095 0.6208 0.3863 0.030 Uiso 1 1 calc R . .
C4 C 0.3665(4) 0.68698(18) 0.3105(3) 0.0264(8) Uani 1 1 d . . .
C5 C 0.5133(4) 0.67968(18) 0.2749(3) 0.0242(8) Uani 1 1 d . . .
C6 C 0.5371(4) 0.71148(17) 0.1866(3) 0.0243(8) Uani 1 1 d . . .
H6 H 0.4610 0.7367 0.1507 0.029 Uiso 1 1 calc R . .
C7 C 0.7031(4) 0.73440(18) 0.0561(3) 0.0256(8) Uani 1 1 d . . .
C8 C 0.6737(4) 0.70527(17) 0.1533(3) 0.0223(7) Uani 1 1 d . . .
C9 C 0.7879(4) 0.66807(17) 0.2096(3) 0.0234(7) Uani 1 1 d . . .
H9 H 0.8803 0.6642 0.1879 0.028 Uiso 1 1 calc R . .
C10 C 0.9618(4) 0.8085(2) 0.2383(3) 0.0370(10) Uani 1 1 d . . .
H10 H 1.0104 0.8006 0.1839 0.044 Uiso 1 1 calc R . .
C11 C 0.8533(5) 0.8527(2) 0.2408(3) 0.0429(11) Uani 1 1 d . . .
H11 H 0.8137 0.8808 0.1893 0.051 Uiso 1 1 calc R . .
C12 C 0.8978(4) 0.8019(2) 0.3836(3) 0.0342(9) Uani 1 1 d . . .
H12 H 0.8915 0.7895 0.4489 0.041 Uiso 1 1 calc R . .
C13 C 0.7132(4) 0.8911(2) 0.3763(4) 0.0412(11) Uani 1 1 d . . .
C14 C 0.6804(5) 0.9518(2) 0.3372(4) 0.0441(11) Uani 1 1 d . . .
H14 H 0.7139 0.9648 0.2788 0.053 Uiso 1 1 calc R . .
C15 C 0.5954(5) 0.9938(2) 0.3869(4) 0.0445(11) Uani 1 1 d . . .
H15 H 0.5737 1.0351 0.3605 0.053 Uiso 1 1 calc R . .
C16 C 0.5425(4) 0.9768(2) 0.4730(4) 0.0414(11) Uani 1 1 d . . .
C17 C 0.5727(6) 0.9144(3) 0.5050(5) 0.0719(16) Uani 1 1 d U . .
H17 H 0.5361 0.9002 0.5617 0.086 Uiso 1 1 calc R . .
C18 C 0.6547(6) 0.8715(3) 0.4573(4) 0.0670(15) Uani 1 1 d U . .
H18 H 0.6698 0.8291 0.4807 0.080 Uiso 1 1 calc R . .
C19 C 0.9124(4) 0.60979(19) 0.6259(3) 0.0342(9) Uani 1 1 d . . .
H19 H 0.9575 0.6421 0.5928 0.041 Uiso 1 1 calc R . .
C20 C 0.8310(4) 0.6198(2) 0.7009(3) 0.0353(9) Uani 1 1 d . . .
H20 H 0.8122 0.6595 0.7291 0.042 Uiso 1 1 calc R . .
C21 C 0.8376(4) 0.51612(19) 0.6684(3) 0.0287(8) Uani 1 1 d . . .
H21 H 0.8217 0.4716 0.6711 0.034 Uiso 1 1 calc R . .
C22 C 0.7001(4) 0.58465(18) 0.8858(3) 0.0284(8) Uani 1 1 d . . .
H22 H 0.7551 0.6231 0.8906 0.034 Uiso 1 1 calc R . .
C23 C 0.6224(4) 0.56698(18) 0.9608(3) 0.0280(8) Uani 1 1 d . . .
H23 H 0.6253 0.5943 1.0159 0.034 Uiso 1 1 calc R . .
C24 C 0.5397(4) 0.50999(18) 0.9577(3) 0.0269(8) Uani 1 1 d . . .
C25 C 0.5329(5) 0.4716(2) 0.8722(3) 0.0430(11) Uani 1 1 d . . .
H25 H 0.4766 0.4335 0.8669 0.052 Uiso 1 1 calc R . .
C26 C 0.6091(5) 0.4894(2) 0.7947(3) 0.0433(11) Uani 1 1 d . . .
H26 H 0.6013 0.4638 0.7373 0.052 Uiso 1 1 calc R . .
C27 C 0.6961(4) 0.54469(18) 0.8030(3) 0.0277(8) Uani 1 1 d . . .
N1 N 0.9903(3) 0.77652(15) 0.3298(2) 0.0295(7) Uani 1 1 d . . .
N2 N 0.8123(3) 0.84862(16) 0.3325(3) 0.0362(8) Uani 1 1 d . . .
N3 N 0.9172(3) 0.54464(15) 0.6070(2) 0.0276(7) Uani 1 1 d . . .
N4 N 0.7821(3) 0.56042(15) 0.7268(2) 0.0272(7) Uani 1 1 d . . .
O1 O 0.8549(3) 0.55098(14) 0.40416(19) 0.0361(7) Uani 1 1 d . . .
O2 O 1.0248(3) 0.61757(13) 0.3563(2) 0.0373(7) Uani 1 1 d . . .
O3 O 0.3442(3) 0.65952(14) 0.39055(19) 0.0349(6) Uani 1 1 d . . .
O4 O 0.2613(3) 0.72104(14) 0.2618(2) 0.0352(7) Uani 1 1 d . . .
O5 O 0.8086(3) 0.71381(14) 0.0180(2) 0.0373(7) Uani 1 1 d . . .
O6 O 0.6104(3) 0.77845(13) 0.01650(19) 0.0304(6) Uani 1 1 d . . .
O9 O 0.2480(9) 0.5682(4) 0.5330(5) 0.129(2) Uani 0.80 1 d PU A 1
O8 O 0.467(2) 0.5286(10) 0.5197(14) 0.129(6) Uani 0.30 1 d PU . 2
O7 O 0.6258(17) 0.7343(8) 0.5365(12) 0.140(5) Uani 0.40 1 d PU B 3
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 O6 91.67(12) . 4_676
N1 Cu1 O4 96.45(12) . 1_655
O6 Cu1 O4 155.12(11) 4_676 1_655
N1 Cu1 O3 159.79(12) . 1_655
O6 Cu1 O3 103.82(10) 4_676 1_655
O4 Cu1 O3 64.19(10) 1_655 1_655
N1 Cu1 O2 104.60(11) . .
O6 Cu1 O2 93.73(11) 4_676 .
O4 Cu1 O2 106.80(11) 1_655 .
O3 Cu1 O2 87.50(10) 1_655 .
N1 Cu1 C4 128.04(13) . 1_655
O6 Cu1 C4 131.05(12) 4_676 1_655
O4 Cu1 C4 32.31(11) 1_655 1_655
O3 Cu1 C4 32.08(11) 1_655 1_655
O2 Cu1 C4 100.80(11) . 1_655
N3 Cu2 N3 180.00(10) . 3_766
N3 Cu2 O1 93.17(11) . 3_766
N3 Cu2 O1 86.83(11) 3_766 3_766
N3 Cu2 O1 86.83(11) . .
N3 Cu2 O1 93.17(11) 3_766 .
O1 Cu2 O1 180.000(1) 3_766 .
O2 C1 O1 125.3(3) . .
O2 C1 C2 118.9(3) . .
O1 C1 C2 115.8(3) . .
C9 C2 C3 119.3(3) . .
C9 C2 C1 119.8(3) . .
C3 C2 C1 120.8(3) . .
C5 C3 C2 120.1(3) . .
C5 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
O3 C4 O4 118.7(3) . .
O3 C4 C5 120.4(3) . .
O4 C4 C5 120.9(3) . .
O3 C4 Cu1 60.66(17) . 1_455
O4 C4 Cu1 58.53(17) . 1_455
C5 C4 Cu1 172.5(3) . 1_455
C3 C5 C6 120.2(3) . .
C3 C5 C4 120.1(3) . .
C6 C5 C4 119.7(3) . .
C8 C6 C5 120.0(3) . .
C8 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
O5 C7 O6 124.2(3) . .
O5 C7 C8 119.2(3) . .
O6 C7 C8 116.6(3) . .
C6 C8 C9 119.1(3) . .
C6 C8 C7 122.7(3) . .
C9 C8 C7 118.2(3) . .
C2 C9 C8 121.3(3) . .
C2 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C11 C10 N1 109.2(4) . .
C11 C10 H10 125.4 . .
N1 C10 H10 125.4 . .
C10 C11 N2 106.9(4) . .
C10 C11 H11 126.5 . .
N2 C11 H11 126.5 . .
N1 C12 N2 111.4(4) . .
N1 C12 H12 124.3 . .
N2 C12 H12 124.3 . .
C18 C13 C14 119.8(4) . .
C18 C13 N2 120.0(4) . .
C14 C13 N2 120.2(4) . .
C13 C14 C15 118.6(5) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C16 C15 C14 122.9(4) . .
C16 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
C17 C16 C15 115.3(4) . .
C17 C16 C16 122.7(5) . 3_676
C15 C16 C16 122.0(5) . 3_676
C16 C17 C18 123.3(5) . .
C16 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C13 C18 C17 119.8(5) . .
C13 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C20 C19 N3 108.9(3) . .
C20 C19 H19 125.5 . .
N3 C19 H19 125.5 . .
C19 C20 N4 107.0(3) . .
C19 C20 H20 126.5 . .
N4 C20 H20 126.5 . .
N3 C21 N4 110.9(3) . .
N3 C21 H21 124.5 . .
N4 C21 H21 124.5 . .
C23 C22 C27 119.4(3) . .
C23 C22 H22 120.3 . .
C27 C22 H22 120.3 . .
C22 C23 C24 122.6(3) . .
C22 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
C23 C24 C25 117.1(3) . .
C23 C24 C24 121.9(4) . 3_667
C25 C24 C24 121.0(4) . 3_667
C26 C25 C24 121.1(4) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C27 C26 C25 120.0(4) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C22 119.8(3) . .
C26 C27 N4 119.9(3) . .
C22 C27 N4 120.3(3) . .
C12 N1 C10 105.4(3) . .
C12 N1 Cu1 125.2(3) . .
C10 N1 Cu1 129.3(3) . .
C12 N2 C11 107.1(3) . .
C12 N2 C13 124.1(4) . .
C11 N2 C13 128.2(4) . .
C21 N3 C19 106.4(3) . .
C21 N3 Cu2 124.5(3) . .
C19 N3 Cu2 128.7(2) . .
C21 N4 C20 106.7(3) . .
C21 N4 C27 124.4(3) . .
C20 N4 C27 128.8(3) . .
C1 O1 Cu2 123.0(2) . .
C1 O2 Cu1 134.8(2) . .
C4 O3 Cu1 87.3(2) . 1_455
C4 O4 Cu1 89.2(2) . 1_455
C7 O6 Cu1 106.2(2) . 4_575
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 O6 1.967(2) 4_676
Cu1 O4 2.030(3) 1_655
Cu1 O3 2.077(2) 1_655
Cu1 O2 2.209(3) .
Cu1 C4 2.380(3) 1_655
Cu2 N3 1.961(3) .
Cu2 N3 1.961(3) 3_766
Cu2 O1 1.983(2) 3_766
Cu2 O1 1.983(2) .
C1 O2 1.246(4) .
C1 O1 1.263(4) .
C1 C2 1.506(5) .
C2 C9 1.379(5) .
C2 C3 1.400(5) .
C3 C5 1.382(5) .
C3 H3 0.9300 .
C4 O3 1.266(4) .
C4 O4 1.272(4) .
C4 C5 1.487(4) .
C4 Cu1 2.380(3) 1_455
C5 C6 1.408(5) .
C6 C8 1.383(5) .
C6 H6 0.9300 .
C7 O5 1.228(4) .
C7 O6 1.288(4) .
C7 C8 1.507(5) .
C8 C9 1.402(5) .
C9 H9 0.9300 .
C10 C11 1.339(6) .
C10 N1 1.388(5) .
C10 H10 0.9300 .
C11 N2 1.353(5) .
C11 H11 0.9300 .
C12 N1 1.301(5) .
C12 N2 1.348(5) .
C12 H12 0.9300 .
C13 C18 1.352(7) .
C13 C14 1.370(6) .
C13 N2 1.444(5) .
C14 C15 1.396(6) .
C14 H14 0.9300 .
C15 C16 1.374(6) .
C15 H15 0.9300 .
C16 C17 1.368(7) .
C16 C16 1.488(8) 3_676
C17 C18 1.377(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.361(5) .
C19 N3 1.367(5) .
C19 H19 0.9300 .
C20 N4 1.363(5) .
C20 H20 0.9300 .
C21 N3 1.320(5) .
C21 N4 1.354(5) .
C21 H21 0.9300 .
C22 C23 1.372(5) .
C22 C27 1.385(5) .
C22 H22 0.9300 .
C23 C24 1.386(5) .
C23 H23 0.9300 .
C24 C25 1.392(5) .
C24 C24 1.502(7) 3_667
C25 C26 1.392(6) .
C25 H25 0.9300 .
C26 C27 1.376(5) .
C26 H26 0.9300 .
C27 N4 1.424(4) .
O3 Cu1 2.077(2) 1_455
O4 Cu1 2.030(3) 1_455
O6 Cu1 1.967(2) 4_575
O8 O8 1.46(4) 3_666
