#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/67/4506766.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_4506766
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jinsong'
'Zhang, Mingdao'
'Li, Yizhi'
'Zheng, Hegen'
_publ_section_title
;
 Construction of Metal--Organic Frameworks Based on Two Neutral
 Tetradentate Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4911
_journal_paper_doi               10.1021/cg300803n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C35 H35 N11 O10 Zn2'
_chemical_formula_sum            'C35 H35 N11 O10 Zn2'
_chemical_formula_weight         900.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.820(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.881(7)
_cell_length_b                   15.270(6)
_cell_length_c                   14.857(6)
_cell_measurement_reflns_used    2969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.480
_cell_measurement_theta_min      2.363
_cell_volume                     3903(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7172
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+67.5638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                2772
_reflns_number_total             3431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300803n_si_002.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 /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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               4506766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.35344(16) 0.08618(19) 0.3373(2) 0.0333(8) Uani 1 1 d .
H1 H 0.3753 0.1379 0.3232 0.040 Uiso 1 1 calc R
C2 C 0.32941(16) -0.0295(2) 0.4136(2) 0.0405(9) Uani 1 1 d .
H2 H 0.3304 -0.0708 0.4598 0.049 Uiso 1 1 calc R
C3 C 0.28444(16) -0.0304(2) 0.3259(2) 0.0370(9) Uani 1 1 d .
H3 H 0.2487 -0.0742 0.3005 0.044 Uiso 1 1 calc R
C4 C 0.42924(14) 0.07757(17) 0.5042(2) 0.0276(7) Uani 1 1 d .
C5 C 0.46942(14) 0.15405(18) 0.4985(2) 0.0295(8) Uani 1 1 d .
H5 H 0.4633 0.1828 0.4417 0.035 Uiso 1 1 calc R
C6 C 0.51894(14) 0.18611(18) 0.5801(2) 0.0284(7) Uani 1 1 d .
C7 C 0.53123(15) 0.14432(18) 0.6648(2) 0.0311(8) Uani 1 1 d .
H7 H 0.5657 0.1668 0.7185 0.037 Uiso 1 1 calc R
C8 C 0.49089(14) 0.06815(18) 0.6677(2) 0.0277(7) Uani 1 1 d .
C9 C 0.43914(14) 0.03465(17) 0.58856(19) 0.0260(7) Uani 1 1 d .
H9 H 0.4113 -0.0161 0.5920 0.031 Uiso 1 1 calc R
C10 C 0.52417(17) 0.3428(2) 0.5289(2) 0.0418(10) Uani 1 1 d .
H10 H 0.4734 0.3495 0.4920 0.050 Uiso 1 1 calc R
C11 C 0.57995(18) 0.4036(2) 0.5477(3) 0.0444(10) Uani 1 1 d .
H11 H 0.5743 0.4608 0.5253 0.053 Uiso 1 1 calc R
C12 C 0.63208(16) 0.28717(19) 0.6215(2) 0.0336(8) Uani 1 1 d .
H12 H 0.6672 0.2483 0.6589 0.040 Uiso 1 1 calc R
C13 C 0.20125(17) -0.0992(2) 0.0861(2) 0.0417(7) Uani 1 1 d U
C14 C 0.20955(17) -0.1872(2) 0.0454(3) 0.0443(10) Uani 1 1 d .
H14 H 0.1666 -0.2241 0.0523 0.053 Uiso 1 1 calc R
C15 C 0.2855(2) -0.2306(2) 0.0988(3) 0.0533(12) Uani 1 1 d .
H15A H 0.2857 -0.2387 0.1636 0.064 Uiso 1 1 calc R
H15B H 0.3288 -0.1927 0.0976 0.064 Uiso 1 1 calc R
C16 C 0.2042(3) -0.1808(2) -0.0559(3) 0.0596(13) Uani 1 1 d .
H16A H 0.2439 -0.1409 -0.0645 0.072 Uiso 1 1 calc R
H16B H 0.1540 -0.1567 -0.0886 0.072 Uiso 1 1 calc R
N5 N 0.33220(19) 0.2182(2) 0.1171(3) 0.0683(8) Uani 1 1 d U
N1 N 0.29824(13) 0.04256(16) 0.27777(18) 0.0345(7) Uani 1 1 d .
N2 N 0.37453(12) 0.04588(15) 0.42216(17) 0.0317(7) Uani 1 1 d .
N3 N 0.55702(12) 0.26795(15) 0.57519(18) 0.0317(7) Uani 1 1 d .
N4 N 0.64735(13) 0.36886(17) 0.60552(19) 0.0381(8) Uani 1 1 d .
O1 O 0.5000 0.02099(17) 0.7500 0.0328(8) Uani 1 2 d S
O2 O 0.24948(12) -0.03726(13) 0.07745(18) 0.0492(6) Uani 1 1 d U
O3 O 0.14942(13) -0.08564(16) 0.12449(19) 0.0567(7) Uani 1 1 d U
O4 O 0.32340(12) 0.13886(15) 0.09261(18) 0.0495(6) Uani 1 1 d U
O5 O 0.30401(15) 0.25251(18) 0.1755(2) 0.0709(7) Uani 1 1 d U
Zn1 Zn 0.250383(18) 0.07040(2) 0.14258(3) 0.03259(9) Uani 1 1 d U
N6 N 0.0000 0.9621(4) 0.7500 0.0770(19) Uani 1 2 d S
C18 C 0.0000 0.8746(4) 0.7500 0.095(3) Uani 1 2 d S
H18A H -0.0488 0.8503 0.7151 0.114 Uiso 0.50 1 d PR
C17 C 0.0676(4) 1.0070(4) 0.7988(5) 0.127(3) Uani 1 1 d .
H17A H 0.0534 1.0593 0.8260 0.190 Uiso 1 1 calc R
H17B H 0.0975 1.0223 0.7563 0.190 Uiso 1 1 calc R
H17C H 0.0981 0.9701 0.8474 0.190 Uiso 1 1 calc R
O7 O 0.0427(4) 0.8208(4) 0.7809(5) 0.099(3) Uani 0.50 1 d P
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
N1 C1 N2 111.2(3) . .
N1 C1 H1 124.4 . .
N2 C1 H1 124.4 . .
C3 C2 N2 106.2(3) . .
C3 C2 H2 126.9 . .
N2 C2 H2 126.9 . .
C2 C3 N1 110.6(3) . .
C2 C3 H3 124.7 . .
N1 C3 H3 124.7 . .
C9 C4 C5 121.0(2) . .
C9 C4 N2 120.2(2) . .
C5 C4 N2 118.7(3) . .
C6 C5 C4 117.6(3) . .
C6 C5 H5 121.2 . .
C4 C5 H5 121.2 . .
C7 C6 C5 122.9(3) . .
C7 C6 N3 119.5(2) . .
C5 C6 N3 117.6(3) . .
C6 C7 C8 117.8(2) . .
C6 C7 H7 121.1 . .
C8 C7 H7 121.1 . .
C7 C8 C9 121.5(3) . .
C7 C8 O1 121.9(2) . .
C9 C8 O1 116.6(2) . .
C8 C9 C4 119.1(2) . .
C8 C9 H9 120.4 . .
C4 C9 H9 120.4 . .
C11 C10 N3 106.2(2) . .
C11 C10 H10 126.9 . .
N3 C10 H10 126.9 . .
C10 C11 N4 109.7(3) . .
C10 C11 H11 125.1 . .
N4 C11 H11 125.1 . .
N4 C12 N3 109.7(2) . .
N4 C12 H12 125.1 . .
N3 C12 H12 125.1 . .
O3 C13 O2 121.6(3) . .
O3 C13 C14 120.5(3) . .
O2 C13 C14 117.9(3) . .
C16 C14 C13 111.4(3) . .
C16 C14 C15 110.9(3) . .
C13 C14 C15 110.6(3) . .
C16 C14 H14 107.9 . .
C13 C14 H14 107.9 . .
C15 C14 H14 107.9 . .
C14 C15 C16 111.0(3) . 7_545
C14 C15 H15A 109.4 . .
C16 C15 H15A 109.4 7_545 .
C14 C15 H15B 109.4 . .
C16 C15 H15B 109.4 7_545 .
H15A C15 H15B 108.0 . .
C14 C16 C15 112.6(3) . 7_545
C14 C16 H16A 109.1 . .
C15 C16 H16A 109.1 7_545 .
C14 C16 H16B 109.1 . .
C15 C16 H16B 109.1 7_545 .
H16A C16 H16B 107.8 . .
O5 N5 O4 124.6(4) . .
C1 N1 C3 105.6(2) . .
C1 N1 Zn1 127.2(2) . .
C3 N1 Zn1 127.02(18) . .
C1 N2 C2 106.4(2) . .
C1 N2 C4 126.3(2) . .
C2 N2 C4 127.3(3) . .
C12 N3 C10 107.5(2) . .
C12 N3 C6 125.3(2) . .
C10 N3 C6 127.1(2) . .
C12 N4 C11 106.8(2) . .
C12 N4 Zn1 127.74(19) . 8_556
C11 N4 Zn1 125.1(2) . 8_556
C8 O1 C8 117.6(3) . 2_656
C13 O2 Zn1 119.2(2) . .
N5 O4 Zn1 116.4(3) . .
O2 Zn1 O4 100.45(11) . .
O2 Zn1 N4 112.36(10) . 8_455
O4 Zn1 N4 107.79(10) . 8_455
O2 Zn1 N1 105.57(10) . .
O4 Zn1 N1 110.18(10) . .
N4 Zn1 N1 118.95(11) 8_455 .
C18 N6 C17 119.2(3) . .
C18 N6 C17 119.2(3) . 2_556
C17 N6 C17 121.7(7) . 2_556
O7 C18 O7 86.7(8) . 2_556
O7 C18 N6 136.6(4) . .
O7 C18 N6 136.6(4) 2_556 .
O7 C18 H18A 110.6 . .
O7 C18 H18A 23.9 2_556 .
N6 C18 H18A 112.7 . .
N6 C17 H17A 109.5 . .
N6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C18 O7 O7 46.6(4) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.313(3) .
C1 N2 1.361(4) .
C1 H1 0.9300 .
C2 C3 1.332(4) .
C2 N2 1.391(4) .
C2 H2 0.9300 .
C3 N1 1.382(4) .
C3 H3 0.9300 .
C4 C9 1.383(4) .
C4 C5 1.386(4) .
C4 N2 1.423(3) .
C5 C6 1.382(4) .
C5 H5 0.9300 .
C6 C7 1.374(4) .
C6 N3 1.435(4) .
C7 C8 1.375(4) .
C7 H7 0.9300 .
C8 C9 1.381(4) .
C8 O1 1.389(3) .
C9 H9 0.9300 .
C10 C11 1.336(4) .
C10 N3 1.379(4) .
C10 H10 0.9300 .
C11 N4 1.381(4) .
C11 H11 0.9300 .
C12 N4 1.312(4) .
C12 N3 1.363(3) .
C12 H12 0.9300 .
C13 O3 1.230(4) .
C13 O2 1.310(4) .
C13 C14 1.497(5) .
C14 C16 1.485(6) .
C14 C15 1.526(5) .
C14 H14 0.9800 .
C15 C16 1.528(5) 7_545
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C15 1.528(5) 7_545
C16 H16A 0.9700 .
C16 H16B 0.9700 .
N5 O5 1.233(5) .
N5 O4 1.262(4) .
N1 Zn1 2.002(3) .
N4 Zn1 2.001(2) 8_556
O1 C8 1.389(3) 2_656
O2 Zn1 1.905(2) .
O4 Zn1 1.969(3) .
Zn1 N4 2.001(2) 8_455
N6 C18 1.336(9) .
N6 C17 1.407(7) .
N6 C17 1.407(7) 2_556
C18 O7 1.131(8) .
C18 O7 1.131(8) 2_556
C18 H18A 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
O7 O7 1.553(14) 2_556
