#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509444.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509444
loop_
_publ_author_name
'Su, Zhi'
'Xu, Jing'
'Fan, Jian'
'Liu, De-Jun'
'Chu, Qian'
'Chen, Man-Sheng'
'Chen, Shui-Sheng'
'Liu, Guang-Xiang'
'Wang, Xiao-Feng'
'Sun, Wei-Yin'
_publ_section_title
;
 Synthesis, Crystal Structure, and Photoluminescence of Coordination
 Polymers with Mixed Ligands and Diverse Topologies
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2801
_journal_paper_doi               10.1021/cg900059m
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C19 H14 N6 O2 Zn, I'
_chemical_formula_sum            'C19 H14 I N6 O2 Zn'
_chemical_formula_weight         550.63
_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                 116.780(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.386(4)
_cell_length_b                   9.6758(10)
_cell_length_c                   15.0141(16)
_cell_measurement_reflns_used    4878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.51
_cell_volume                     3940.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1243
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9661
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.046
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0878P)²+7.5270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                3167
_reflns_number_total             3547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900059msup1.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4509444
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
Zn1 Zn 0.10363(2) 0.53672(6) 0.40761(4) 0.0238(2) Uani 1 1 d .
C1 C 0.12816(18) 0.1698(5) 0.6956(4) 0.0257(11) Uani 1 1 d .
C2 C 0.17418(18) 0.2095(6) 0.7688(4) 0.0264(11) Uani 1 1 d .
H2 H 0.1850 0.3001 0.7723 0.032 Uiso 1 1 calc R
C3 C 0.20360(18) 0.1112(5) 0.8363(4) 0.0247(10) Uani 1 1 d .
C4 C 0.18687(18) -0.0206(5) 0.8356(4) 0.0291(11) Uani 1 1 d .
H4 H 0.2066 -0.0853 0.8824 0.035 Uiso 1 1 calc R
C5 C 0.14032(19) -0.0553(5) 0.7644(4) 0.0274(11) Uani 1 1 d .
C6 C 0.11024(19) 0.0391(6) 0.6922(4) 0.0304(12) Uani 1 1 d .
H6 H 0.0791 0.0140 0.6435 0.036 Uiso 1 1 calc R
C7 C 0.05084(18) 0.2814(6) 0.5655(4) 0.0311(12) Uani 1 1 d .
H7 H 0.0269 0.2351 0.5763 0.037 Uiso 1 1 calc R
C8 C 0.04382(18) 0.3766(6) 0.4956(4) 0.0302(12) Uani 1 1 d .
H8 H 0.0132 0.4102 0.4500 0.036 Uiso 1 1 calc R
C9 C 0.12157(19) 0.3494(5) 0.5753(4) 0.0315(12) Uani 1 1 d .
H9 H 0.1553 0.3574 0.5962 0.038 Uiso 1 1 calc R
C10 C 0.2762(2) 0.2694(6) 0.9060(5) 0.0463(17) Uani 1 1 d .
H10 H 0.2616 0.3489 0.8698 0.056 Uiso 1 1 calc R
C11 C 0.3235(2) 0.2540(6) 0.9715(5) 0.0408(15) Uani 1 1 d .
H11 H 0.3475 0.3222 0.9893 0.049 Uiso 1 1 calc R
C12 C 0.28779(19) 0.0602(6) 0.9657(4) 0.0307(12) Uani 1 1 d .
H12 H 0.2821 -0.0307 0.9778 0.037 Uiso 1 1 calc R
C13 C 0.0958(2) -0.2746(6) 0.6808(4) 0.0352(13) Uani 1 1 d .
H13 H 0.0845 -0.2511 0.6140 0.042 Uiso 1 1 calc R
C14 C 0.0891(2) -0.3936(6) 0.7174(4) 0.0345(12) Uani 1 1 d .
H14 H 0.0719 -0.4688 0.6789 0.041 Uiso 1 1 calc R
C15 C 0.13193(19) -0.2689(5) 0.8438(4) 0.0298(12) Uani 1 1 d .
H15 H 0.1506 -0.2391 0.9091 0.036 Uiso 1 1 calc R
C16 C 0.01954(17) 0.8791(5) 0.2980(4) 0.0231(10) Uani 1 1 d .
C17 C 0.0378(2) 1.0031(6) 0.3451(5) 0.0398(14) Uani 1 1 d .
H17 H 0.0633 1.0033 0.4098 0.048 Uiso 1 1 calc R
C18 C 0.0189(2) 1.1270(6) 0.2979(6) 0.0468(16) Uani 1 1 d .
H18 H 0.0316 1.2101 0.3305 0.056 Uiso 1 1 calc R
C19 C 0.04585(18) 0.7508(6) 0.3514(4) 0.0291(12) Uani 1 1 d .
I1 I 0.236613(17) 0.84849(4) 0.11807(3) 0.0458(2) Uani 1 1 d .
N1 N 0.08782(15) 0.4176(4) 0.5005(3) 0.0288(10) Uani 1 1 d .
N2 N 0.10120(15) 0.2668(5) 0.6178(3) 0.0285(10) Uani 1 1 d .
N3 N 0.33098(15) 0.1226(5) 1.0081(3) 0.0281(10) Uani 1 1 d .
N4 N 0.25309(15) 0.1470(4) 0.9021(3) 0.0261(10) Uani 1 1 d .
N5 N 0.11087(15) -0.3902(5) 0.8192(3) 0.0292(10) Uani 1 1 d .
N6 N 0.12308(15) -0.1935(5) 0.7631(3) 0.0274(10) Uani 1 1 d .
O1 O 0.05684(14) 0.6622(4) 0.3033(3) 0.0368(10) Uani 1 1 d .
O2 O 0.05772(16) 0.7386(5) 0.4416(3) 0.0490(11) Uani 1 1 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'
I I -0.4742 1.8119 '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
O1 Zn1 N3 113.60(17) . 4_556
O1 Zn1 N5 99.31(17) . 6
N3 Zn1 N5 109.69(18) 4_556 6
O1 Zn1 N1 125.67(18) . .
N3 Zn1 N1 106.13(18) 4_556 .
N5 Zn1 N1 100.54(19) 6 .
C6 C1 C2 121.8(5) . .
C6 C1 N2 120.2(5) . .
C2 C1 N2 117.8(5) . .
C3 C2 C1 118.6(5) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C4 C3 C2 121.2(5) . .
C4 C3 N4 120.3(4) . .
C2 C3 N4 118.3(5) . .
C3 C4 C5 118.7(5) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C4 C5 C6 121.8(5) . .
C4 C5 N6 118.7(4) . .
C6 C5 N6 119.5(4) . .
C1 C6 C5 117.7(5) . .
C1 C6 H6 121.1 . .
C5 C6 H6 121.1 . .
C8 C7 N2 105.2(5) . .
C8 C7 H7 127.4 . .
N2 C7 H7 127.4 . .
C7 C8 N1 110.6(4) . .
C7 C8 H8 124.7 . .
N1 C8 H8 124.7 . .
N1 C9 N2 111.1(5) . .
N1 C9 H9 124.5 . .
N2 C9 H9 124.5 . .
C11 C10 N4 107.2(5) . .
C11 C10 H10 126.4 . .
N4 C10 H10 126.4 . .
C10 C11 N3 109.3(5) . .
C10 C11 H11 125.4 . .
N3 C11 H11 125.4 . .
N3 C12 N4 110.3(5) . .
N3 C12 H12 124.8 . .
N4 C12 H12 124.8 . .
C14 C13 N6 105.3(5) . .
C14 C13 H13 127.4 . .
N6 C13 H13 127.4 . .
C13 C14 N5 110.8(5) . .
C13 C14 H14 124.6 . .
N5 C14 H14 124.6 . .
N5 C15 N6 111.2(5) . .
N5 C15 H15 124.4 . .
N6 C15 H15 124.4 . .
C17 C16 C16 119.3(3) . 2
C17 C16 C19 116.9(5) . .
C16 C16 C19 123.6(3) 2 .
C16 C17 C18 121.0(5) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C18 C18 C17 119.6(4) 2 .
C18 C18 H18 120.2 2 .
C17 C18 H18 120.2 . .
O2 C19 O1 122.7(5) . .
O2 C19 C16 119.0(5) . .
O1 C19 C16 118.2(5) . .
C9 N1 C8 105.7(4) . .
C9 N1 Zn1 122.7(4) . .
C8 N1 Zn1 131.2(3) . .
C9 N2 C7 107.5(4) . .
C9 N2 C1 124.3(4) . .
C7 N2 C1 127.8(4) . .
C12 N3 C11 106.4(4) . .
C12 N3 Zn1 127.3(4) . 4_546
C11 N3 Zn1 125.6(4) . 4_546
C12 N4 C10 106.7(4) . .
C12 N4 C3 125.8(4) . .
C10 N4 C3 127.1(4) . .
C15 N5 C14 105.4(4) . .
C15 N5 Zn1 128.9(4) . 6_556
C14 N5 Zn1 125.3(4) . 6_556
C15 N6 C13 107.2(5) . .
C15 N6 C5 125.1(4) . .
C13 N6 C5 127.6(4) . .
C19 O1 Zn1 104.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.986(4) .
Zn1 N3 1.993(4) 4_556
Zn1 N5 2.021(4) 6
Zn1 N1 2.027(4) .
C1 C6 1.369(7) .
C1 C2 1.387(7) .
C1 N2 1.433(6) .
C2 C3 1.383(7) .
C2 H2 0.9300 .
C3 C4 1.371(7) .
C3 N4 1.421(6) .
C4 C5 1.376(7) .
C4 H4 0.9300 .
C5 C6 1.397(7) .
C5 N6 1.433(6) .
C6 H6 0.9300 .
C7 C8 1.339(8) .
C7 N2 1.377(6) .
C7 H7 0.9300 .
C8 N1 1.364(7) .
C8 H8 0.9300 .
C9 N1 1.308(7) .
C9 N2 1.336(7) .
C9 H9 0.9300 .
C10 C11 1.335(8) .
C10 N4 1.365(7) .
C10 H10 0.9300 .
C11 N3 1.363(7) .
C11 H11 0.9300 .
C12 N3 1.319(7) .
C12 N4 1.349(6) .
C12 H12 0.9300 .
C13 C14 1.330(8) .
C13 N6 1.381(7) .
C13 H13 0.9300 .
C14 N5 1.364(7) .
C14 H14 0.9300 .
C15 N5 1.308(7) .
C15 N6 1.333(7) .
C15 H15 0.9300 .
C16 C17 1.376(8) .
C16 C16 1.394(10) 2
C16 C19 1.499(7) .
C17 C18 1.380(9) .
C17 H17 0.9300 .
C18 C18 1.378(14) 2
C18 H18 0.9300 .
C19 O2 1.241(7) .
C19 O1 1.259(7) .
N3 Zn1 1.993(4) 4_546
N5 Zn1 2.021(4) 6_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 3.7(8) . .
N2 C1 C2 C3 -171.1(5) . .
C1 C2 C3 C4 -4.0(8) . .
C1 C2 C3 N4 171.5(5) . .
C2 C3 C4 C5 1.6(8) . .
N4 C3 C4 C5 -173.8(5) . .
C3 C4 C5 C6 1.2(8) . .
C3 C4 C5 N6 179.3(5) . .
C2 C1 C6 C5 -1.0(8) . .
N2 C1 C6 C5 173.7(5) . .
C4 C5 C6 C1 -1.5(9) . .
N6 C5 C6 C1 -179.6(5) . .
N2 C7 C8 N1 2.2(7) . .
N4 C10 C11 N3 1.0(8) . .
N6 C13 C14 N5 0.3(7) . .
C16 C16 C17 C18 -1.7(10) 2 .
C19 C16 C17 C18 174.0(6) . .
C16 C17 C18 C18 0.1(12) . 2
C17 C16 C19 O2 45.1(7) . .
C16 C16 C19 O2 -139.4(7) 2 .
C17 C16 C19 O1 -131.9(6) . .
C16 C16 C19 O1 43.6(9) 2 .
N2 C9 N1 C8 0.3(7) . .
N2 C9 N1 Zn1 -172.9(4) . .
C7 C8 N1 C9 -1.6(7) . .
C7 C8 N1 Zn1 170.7(4) . .
O1 Zn1 N1 C9 -171.8(4) . .
N3 Zn1 N1 C9 -35.7(5) 4_556 .
N5 Zn1 N1 C9 78.6(5) 6 .
O1 Zn1 N1 C8 17.0(6) . .
N3 Zn1 N1 C8 153.1(5) 4_556 .
N5 Zn1 N1 C8 -92.7(5) 6 .
N1 C9 N2 C7 1.0(7) . .
N1 C9 N2 C1 174.1(5) . .
C8 C7 N2 C9 -2.0(6) . .
C8 C7 N2 C1 -174.7(5) . .
C6 C1 N2 C9 -136.0(6) . .
C2 C1 N2 C9 38.9(8) . .
C6 C1 N2 C7 35.6(8) . .
C2 C1 N2 C7 -149.5(5) . .
N4 C12 N3 C11 0.8(7) . .
N4 C12 N3 Zn1 -170.5(4) . 4_546
C10 C11 N3 C12 -1.1(8) . .
C10 C11 N3 Zn1 170.4(5) . 4_546
N3 C12 N4 C10 -0.2(7) . .
N3 C12 N4 C3 173.4(5) . .
C11 C10 N4 C12 -0.5(8) . .
C11 C10 N4 C3 -173.9(6) . .
C4 C3 N4 C12 2.1(8) . .
C2 C3 N4 C12 -173.5(5) . .
C4 C3 N4 C10 174.3(6) . .
C2 C3 N4 C10 -1.2(9) . .
N6 C15 N5 C14 2.4(6) . .
N6 C15 N5 Zn1 -170.9(4) . 6_556
C13 C14 N5 C15 -1.6(7) . .
C13 C14 N5 Zn1 172.0(4) . 6_556
N5 C15 N6 C13 -2.3(6) . .
N5 C15 N6 C5 179.1(5) . .
C14 C13 N6 C15 1.2(6) . .
C14 C13 N6 C5 179.7(5) . .
C4 C5 N6 C15 38.2(8) . .
C6 C5 N6 C15 -143.6(6) . .
C4 C5 N6 C13 -140.2(6) . .
C6 C5 N6 C13 38.0(8) . .
O2 C19 O1 Zn1 -9.8(6) . .
C16 C19 O1 Zn1 167.1(4) . .
N3 Zn1 O1 C19 -70.3(4) 4_556 .
N5 Zn1 O1 C19 173.3(4) 6 .
N1 Zn1 O1 C19 63.1(4) . .
