#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:23:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180391 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/60/7206070.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_7206070
loop_
_publ_author_name
'Fu, Zhiyong'
'Chen, Yuan'
'Zhang, Jie'
'Liao, Shijun'
_publ_section_title
;
 Correlation between the photoactive character and the structures of
 two novel metal organic frameworks
;
_journal_issue                   22
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7895
_journal_paper_doi               10.1039/c1jm10945f
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C34 H22 N6 O9 Zn2'
_chemical_formula_weight         789.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.106(2)
_cell_length_b                   20.726(4)
_cell_length_c                   16.394(3)
_cell_measurement_reflns_used    5920
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.03
_cell_volume                     3426.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER CCD'
_diffrn_measurement_method       '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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26178
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0936P)²+4.9350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                4321
_reflns_number_total             5920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm10945f.txt
_cod_data_source_block           y1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3426.8(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7206070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.10292(6) 0.54071(2) 0.04313(4) 0.0406(2) Uani 1 1 d . . .
Zn2 Zn 0.68576(6) 1.10799(2) 0.10656(4) 0.0421(2) Uani 1 1 d . . .
N1 N 0.2558(4) 0.59640(19) 0.0912(3) 0.0444(10) Uani 1 1 d . . .
O1 O 0.1941(5) 0.45355(18) 0.0396(3) 0.0698(13) Uani 1 1 d . . .
O2 O 0.0428(4) 0.39260(18) -0.0266(3) 0.0660(12) Uani 1 1 d . . .
O3 O 0.4404(6) 0.1215(2) 0.0562(3) 0.0887(17) Uani 1 1 d . . .
O4 O 0.5746(4) 0.18210(18) 0.1318(3) 0.0611(11) Uani 1 1 d . . .
O5 O 0.7477(5) 1.1723(2) -0.0306(3) 0.0729(6) Uani 1 1 d . . .
O6 O 0.7443(5) 1.0710(2) 0.0050(3) 0.0729(6) Uani 1 1 d . . .
O7 O 0.8605(5) 1.0569(2) -0.4248(3) 0.0693(12) Uani 1 1 d . . .
O8 O 1.0098(5) 0.9936(2) -0.3601(3) 0.0662(12) Uani 1 1 d . . .
C1 C 0.2555(6) 0.6601(2) 0.0784(4) 0.0567(15) Uani 1 1 d . . .
H1A H 0.1827 0.6783 0.0493 0.068 Uiso 1 1 calc R . .
C2 C 0.3567(6) 0.7001(2) 0.1059(4) 0.0533(14) Uani 1 1 d . . .
H2A H 0.3531 0.7440 0.0945 0.064 Uiso 1 1 calc R . .
C3 C 0.3628(6) 0.5719(3) 0.1329(4) 0.0611(17) Uani 1 1 d . . .
H3A H 0.3665 0.5275 0.1413 0.073 Uiso 1 1 calc R . .
C4 C 0.4664(6) 0.6085(2) 0.1634(4) 0.0641(18) Uani 1 1 d . . .
H4A H 0.5381 0.5894 0.1925 0.077 Uiso 1 1 calc R . .
C5 C 0.4637(5) 0.6742(2) 0.1506(3) 0.0444(12) Uani 1 1 d . . .
C6 C 0.5754(6) 0.7166(2) 0.1820(3) 0.0469(13) Uani 1 1 d . . .
C7 C 0.6671(6) 0.8148(2) 0.1951(3) 0.0482(9) Uani 1 1 d . . .
C8 C 0.7817(5) 0.7273(2) 0.2379(4) 0.0482(13) Uani 1 1 d . . .
C9 C 0.6595(6) 0.8862(2) 0.1844(4) 0.0482(9) Uani 1 1 d . . .
C10 C 0.5609(6) 0.9139(3) 0.1361(4) 0.0552(15) Uani 1 1 d . . .
H10A H 0.4928 0.8889 0.1119 0.066 Uiso 1 1 calc R . .
C11 C 0.5633(6) 0.9803(2) 0.1232(4) 0.0533(14) Uani 1 1 d . . .
H11A H 0.4965 0.9989 0.0893 0.064 Uiso 1 1 calc R . .
C12 C 0.7540(8) 0.9257(3) 0.2226(4) 0.072(2) Uani 1 1 d . . .
H12A H 0.8202 0.9085 0.2582 0.087 Uiso 1 1 calc R . .
C13 C 0.7485(7) 0.9911(3) 0.2070(4) 0.0630(18) Uani 1 1 d . . .
H13A H 0.8128 1.0175 0.2329 0.076 Uiso 1 1 calc R . .
C14 C 0.9058(5) 0.6983(2) 0.2743(4) 0.0496(13) Uani 1 1 d . . .
C15 C 0.9041(6) 0.6479(2) 0.3305(4) 0.0522(14) Uani 1 1 d . . .
H15A H 0.8240 0.6315 0.3463 0.063 Uiso 1 1 calc R . .
C16 C 1.0200(6) 0.6233(3) 0.3615(4) 0.0571(15) Uani 1 1 d . . .
H16A H 1.0180 0.5904 0.4000 0.069 Uiso 1 1 calc R . .
C17 C 1.0283(7) 0.7206(4) 0.2546(5) 0.080(2) Uani 1 1 d . . .
H17A H 1.0342 0.7554 0.2192 0.095 Uiso 1 1 calc R . .
C18 C 1.1403(7) 0.6918(3) 0.2871(5) 0.074(2) Uani 1 1 d . . .
H18A H 1.2216 0.7067 0.2713 0.089 Uiso 1 1 calc R . .
C19 C 0.1499(7) 0.4008(2) 0.0119(4) 0.0553(15) Uani 1 1 d . . .
C20 C 0.2370(6) 0.3422(2) 0.0301(4) 0.0507(13) Uani 1 1 d . . .
C21 C 0.3556(7) 0.3468(3) 0.0757(4) 0.0637(17) Uani 1 1 d . . .
H21A H 0.3861 0.3871 0.0935 0.076 Uiso 1 1 calc R . .
C22 C 0.4303(7) 0.2926(3) 0.0954(4) 0.0635(17) Uani 1 1 d . . .
H22A H 0.5093 0.2964 0.1275 0.076 Uiso 1 1 calc R . .
C23 C 0.3875(6) 0.2329(2) 0.0675(4) 0.0495(13) Uani 1 1 d . . .
C24 C 0.2706(7) 0.2285(3) 0.0204(4) 0.0614(16) Uani 1 1 d . . .
H24A H 0.2424 0.1885 0.0001 0.074 Uiso 1 1 calc R . .
C25 C 0.1945(6) 0.2825(3) 0.0026(4) 0.0595(16) Uani 1 1 d . . .
H25A H 0.1142 0.2786 -0.0281 0.071 Uiso 1 1 calc R . .
C26 C 0.4699(6) 0.1747(3) 0.0863(4) 0.0557(14) Uani 1 1 d . . .
C27 C 0.7604(8) 1.1157(3) -0.0459(4) 0.0729(6) Uani 1 1 d . . .
C28 C 0.7986(8) 1.0948(3) -0.1292(4) 0.0729(6) Uani 1 1 d . . .
C29 C 0.8554(8) 1.0372(3) -0.1407(4) 0.0729(6) Uani 1 1 d . . .
H29A H 0.8691 1.0097 -0.0962 0.088 Uiso 1 1 calc R . .
C30 C 0.8939(8) 1.0175(3) -0.2147(4) 0.0729(6) Uani 1 1 d . . .
H30A H 0.9359 0.9778 -0.2193 0.088 Uiso 1 1 calc R . .
C31 C 0.8711(8) 1.0558(3) -0.2825(4) 0.0729(6) Uani 1 1 d . . .
C32 C 0.8109(8) 1.1132(3) -0.2726(4) 0.0729(6) Uani 1 1 d . . .
H32A H 0.7932 1.1400 -0.3175 0.088 Uiso 1 1 calc R . .
C33 C 0.7754(8) 1.1326(3) -0.1958(4) 0.0729(6) Uani 1 1 d . . .
H33A H 0.7348 1.1725 -0.1901 0.088 Uiso 1 1 calc R . .
C34 C 0.9170(9) 1.0336(3) -0.3624(4) 0.0729(6) Uani 1 1 d . . .
N2 N 0.6569(5) 1.01794(19) 0.1575(3) 0.0467(11) Uani 1 1 d . . .
N3 N 1.1398(4) 0.64441(19) 0.3392(3) 0.0458(10) Uani 1 1 d . . .
N4 N 0.5612(4) 0.77972(18) 0.1709(3) 0.0463(11) Uani 1 1 d . . .
N5 N 0.7812(5) 0.7909(2) 0.2275(3) 0.0541(12) Uani 1 1 d . . .
N6 N 0.6825(4) 0.6876(2) 0.2176(3) 0.0499(11) Uani 1 1 d . . .
O9 O 0.8075(14) 0.9330(4) 0.0048(7) 0.179(4) Uani 1 1 d D . .
H1 H 0.801(18) 0.9745(14) 0.008(8) 0.215 Uiso 1 1 d D . .
H2 H 0.796(18) 0.913(5) -0.041(4) 0.215 Uiso 1 1 d D . .
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O8 Zn1 O2 88.5(2) 4_476 3_565 ?
O8 Zn1 O7 158.60(18) 4_476 2_644 ?
O2 Zn1 O7 86.3(2) 3_565 2_644 ?
O8 Zn1 O1 86.9(2) 4_476 . ?
O2 Zn1 O1 158.57(18) 3_565 . ?
O7 Zn1 O1 90.5(2) 2_644 . ?
O8 Zn1 N1 105.89(18) 4_476 . ?
O2 Zn1 N1 101.01(18) 3_565 . ?
O7 Zn1 N1 95.47(18) 2_644 . ?
O1 Zn1 N1 100.38(18) . . ?
O8 Zn1 Zn1 80.01(12) 4_476 3_565 ?
O2 Zn1 Zn1 80.97(13) 3_565 3_565 ?
O7 Zn1 Zn1 78.69(13) 2_644 3_565 ?
O1 Zn1 Zn1 77.63(13) . 3_565 ?
N1 Zn1 Zn1 173.75(14) . 3_565 ?
O6 Zn2 O4 133.92(18) . 1_565 ?
O6 Zn2 N3 102.3(2) . 2_755 ?
O4 Zn2 N3 96.18(18) 1_565 2_755 ?
O6 Zn2 N2 92.77(18) . . ?
O4 Zn2 N2 121.49(19) 1_565 . ?
N3 Zn2 N2 107.11(17) 2_755 . ?
O6 Zn2 C26 113.5(2) . 1_565 ?
O4 Zn2 C26 28.24(19) 1_565 1_565 ?
N3 Zn2 C26 123.32(19) 2_755 1_565 ?
N2 Zn2 C26 113.2(2) . 1_565 ?
C1 N1 C3 116.7(5) . . ?
C1 N1 Zn1 120.2(4) . . ?
C3 N1 Zn1 123.1(3) . . ?
C19 O1 Zn1 129.3(4) . . ?
C19 O2 Zn1 125.6(4) . 3_565 ?
C26 O4 Zn2 104.5(4) . 1_545 ?
C27 O6 Zn2 109.4(4) . . ?
C34 O7 Zn1 128.6(5) . 2_654 ?
C34 O8 Zn1 126.5(4) . 4_675 ?
N1 C1 C2 123.4(5) . . ?
C1 C2 C5 119.0(5) . . ?
N1 C3 C4 123.4(5) . . ?
C3 C4 C5 119.3(5) . . ?
C2 C5 C4 118.2(5) . . ?
C2 C5 C6 120.3(4) . . ?
C4 C5 C6 121.4(5) . . ?
N4 C6 N6 125.4(5) . . ?
N4 C6 C5 117.3(5) . . ?
N6 C6 C5 117.3(4) . . ?
N4 C7 N5 125.0(5) . . ?
N4 C7 C9 118.1(5) . . ?
N5 C7 C9 116.8(4) . . ?
N6 C8 N5 126.0(5) . . ?
N6 C8 C14 117.3(4) . . ?
N5 C8 C14 116.8(5) . . ?
C10 C9 C12 118.4(5) . . ?
C10 C9 C7 121.1(5) . . ?
C12 C9 C7 120.5(5) . . ?
C9 C10 C11 119.1(5) . . ?
N2 C11 C10 122.5(5) . . ?
C9 C12 C13 118.7(6) . . ?
N2 C13 C12 123.2(5) . . ?
C17 C14 C15 117.1(5) . . ?
C17 C14 C8 121.3(5) . . ?
C15 C14 C8 121.6(5) . . ?
C16 C15 C14 119.0(5) . . ?
C15 C16 N3 123.0(5) . . ?
C18 C17 C14 119.9(6) . . ?
N3 C18 C17 123.4(6) . . ?
O2 C19 O1 126.0(5) . . ?
O2 C19 C20 118.1(5) . . ?
O1 C19 C20 116.0(6) . . ?
C21 C20 C25 118.9(5) . . ?
C21 C20 C19 121.7(5) . . ?
C25 C20 C19 119.4(5) . . ?
C20 C21 C22 121.0(6) . . ?
C21 C22 C23 119.8(6) . . ?
C24 C23 C22 119.1(5) . . ?
C24 C23 C26 120.8(5) . . ?
C22 C23 C26 120.0(5) . . ?
C23 C24 C25 120.9(5) . . ?
C20 C25 C24 120.2(6) . . ?
O3 C26 O4 120.9(5) . . ?
O3 C26 C23 121.6(6) . . ?
O4 C26 C23 117.4(5) . . ?
O3 C26 Zn2 75.7(4) . 1_545 ?
O4 C26 Zn2 47.3(3) . 1_545 ?
C23 C26 Zn2 156.5(5) . 1_545 ?
O5 C27 O6 123.7(6) . . ?
O5 C27 C28 120.2(6) . . ?
O6 C27 C28 116.0(6) . . ?
C29 C28 C33 117.1(6) . . ?
C29 C28 C27 121.3(6) . . ?
C33 C28 C27 121.6(6) . . ?
C28 C29 C30 122.9(6) . . ?
C29 C30 C31 120.3(6) . . ?
C32 C31 C30 117.8(6) . . ?
C32 C31 C34 122.9(6) . . ?
C30 C31 C34 119.2(6) . . ?
C31 C32 C33 120.4(6) . . ?
C28 C33 C32 121.5(6) . . ?
O7 C34 O8 126.0(6) . . ?
O7 C34 C31 117.0(6) . . ?
O8 C34 C31 117.0(6) . . ?
C13 N2 C11 118.0(4) . . ?
C13 N2 Zn2 121.2(4) . . ?
C11 N2 Zn2 118.4(4) . . ?
C18 N3 C16 117.4(5) . . ?
C18 N3 Zn2 121.3(4) . 2_745 ?
C16 N3 Zn2 121.1(4) . 2_745 ?
C6 N4 C7 114.7(5) . . ?
C8 N5 C7 114.5(4) . . ?
C8 N6 C6 114.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 2.025(4) 4_476 ?
Zn1 O2 2.025(4) 3_565 ?
Zn1 O7 2.025(4) 2_644 ?
Zn1 O1 2.030(4) . ?
Zn1 N1 2.046(4) . ?
Zn1 Zn1 2.9654(12) 3_565 ?
Zn2 O6 1.959(4) . ?
Zn2 O4 1.963(4) 1_565 ?
Zn2 N3 2.065(4) 2_755 ?
Zn2 N2 2.073(4) . ?
Zn2 C26 2.586(6) 1_565 ?
N1 C1 1.338(6) . ?
N1 C3 1.341(7) . ?
O1 C19 1.255(7) . ?
O2 C19 1.229(7) . ?
O2 Zn1 2.025(4) 3_565 ?
O3 C26 1.237(7) . ?
O4 C26 1.264(7) . ?
O4 Zn2 1.963(4) 1_545 ?
O5 C27 1.207(7) . ?
O6 C27 1.264(8) . ?
O7 C34 1.238(8) . ?
O7 Zn1 2.025(4) 2_654 ?
O8 C34 1.251(8) . ?
O8 Zn1 2.025(4) 4_675 ?
C1 C2 1.369(8) . ?
C2 C5 1.376(7) . ?
C3 C4 1.362(8) . ?
C4 C5 1.378(7) . ?
C5 C6 1.494(7) . ?
C6 N4 1.328(6) . ?
C6 N6 1.338(7) . ?
C7 N4 1.333(6) . ?
C7 N5 1.333(7) . ?
C7 C9 1.493(7) . ?
C8 N6 1.322(7) . ?
C8 N5 1.330(6) . ?
C8 C14 1.481(7) . ?
C9 C10 1.360(8) . ?
C9 C12 1.376(8) . ?
C10 C11 1.392(7) . ?
C11 N2 1.323(7) . ?
C12 C13 1.381(8) . ?
C13 N2 1.315(7) . ?
C14 C17 1.380(8) . ?
C14 C15 1.393(8) . ?
C15 C16 1.347(8) . ?
C16 N3 1.360(8) . ?
C17 C18 1.357(9) . ?
C18 N3 1.302(7) . ?
C19 C20 1.518(7) . ?
C20 C21 1.375(8) . ?
C20 C25 1.377(8) . ?
C21 C22 1.380(8) . ?
C22 C23 1.380(8) . ?
C23 C24 1.372(8) . ?
C23 C26 1.486(7) . ?
C24 C25 1.379(8) . ?
C26 Zn2 2.586(6) 1_545 ?
C27 C28 1.508(9) . ?
C28 C29 1.343(9) . ?
C28 C33 1.351(9) . ?
C29 C30 1.360(9) . ?
C30 C31 1.373(9) . ?
C31 C32 1.352(9) . ?
C31 C34 1.491(10) . ?
C32 C33 1.392(9) . ?
N3 Zn2 2.065(4) 2_745 ?
