#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/19/4501904.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_4501904
loop_
_publ_author_name
'Liu, Hai-Yan'
'Wu, Hua'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Liu, Bo'
'Yang, Jin'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of Zinc(II) Coordination
 Polymers Based on Carboxylates and Flexible Bis-[(pyridyl)-benzimidazole]
 Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4795
_journal_paper_doi               10.1021/cg100688z
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C44 H36 N6 O10 Zn2'
_chemical_formula_sum            'C44 H36 N6 O10 Zn2'
_chemical_formula_weight         939.53
_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                114.25(4)
_cell_angle_beta                 92.97(4)
_cell_angle_gamma                111.84(4)
_cell_formula_units_Z            1
_cell_length_a                   8.712(3)
_cell_length_b                   10.869(5)
_cell_length_c                   12.553(6)
_cell_measurement_reflns_used    3350
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6
_cell_measurement_theta_min      4.0
_cell_volume                     976.1(9)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_av_sigmaI/netI    0.1529
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9208
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                1527
_reflns_number_total             3350
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg100688z_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        976.1(7)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4501904
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
Zn1 Zn 0.51604(13) 0.40735(12) 0.72073(11) 0.0516(4) Uani 1 1 d .
C1 C 0.2094(9) 0.4465(8) 0.6484(8) 0.046(2) Uani 1 1 d .
C2 C 0.1047(8) 0.4764(8) 0.5721(7) 0.0391(19) Uani 1 1 d .
C3 C 0.1139(9) 0.4418(8) 0.4534(7) 0.0425(19) Uani 1 1 d .
H3 H 0.1892 0.4028 0.4215 0.051 Uiso 1 1 calc R
C4 C 0.0099(9) 0.4655(8) 0.3818(7) 0.043(2) Uani 1 1 d .
H4 H 0.0173 0.4423 0.3028 0.052 Uiso 1 1 calc R
C5 C 0.7223(9) 0.6989(9) 0.9028(9) 0.046(2) Uani 1 1 d .
C6 C 0.8644(9) 0.8550(8) 0.9506(7) 0.044(2) Uani 1 1 d .
C7 C 0.9708(9) 0.8961(9) 0.8801(7) 0.053(2) Uani 1 1 d .
H7 H 0.9528 0.8282 0.8002 0.063 Uiso 1 1 calc R
C8 C 1.1039(10) 1.0389(9) 0.9296(8) 0.058(2) Uani 1 1 d .
H8 H 1.1742 1.0647 0.8817 0.070 Uiso 1 1 calc R
C9 C 0.5737(10) 0.2222(9) 0.4633(8) 0.054(2) Uani 1 1 d U
C10 C 0.4900(10) 0.2540(9) 0.3846(8) 0.055(2) Uani 1 1 d .
H10 H 0.4373 0.3178 0.4110 0.066 Uiso 1 1 calc R
C11 C 0.4936(11) 0.1827(11) 0.2663(9) 0.067(3) Uani 1 1 d .
H11 H 0.4438 0.2010 0.2105 0.080 Uiso 1 1 calc R
C12 C 0.5686(13) 0.0836(12) 0.2257(10) 0.079(3) Uani 1 1 d .
H12 H 0.5653 0.0386 0.1441 0.095 Uiso 1 1 calc R
C13 C 0.6461(12) 0.0495(12) 0.2994(9) 0.072(3) Uani 1 1 d .
H13 H 0.6928 -0.0187 0.2713 0.086 Uiso 1 1 calc R
C14 C 0.6494(10) 0.1230(9) 0.4163(9) 0.054(2) Uani 1 1 d U
C15 C 0.6854(9) 0.2138(8) 0.6170(7) 0.0423(19) Uani 1 1 d .
C16 C 0.7368(11) 0.2511(10) 0.7458(9) 0.060(2) Uani 1 1 d .
C17 C 0.8453(15) 0.2100(14) 0.7900(10) 0.093(4) Uani 1 1 d .
H17 H 0.8983 0.1581 0.7394 0.111 Uiso 1 1 calc R
C18 C 0.8770(17) 0.2475(17) 0.9154(13) 0.119(5) Uani 1 1 d U
H18 H 0.9488 0.2194 0.9475 0.143 Uiso 1 1 calc R
C19 C 0.7977(14) 0.3260(14) 0.9856(9) 0.089(4) Uani 1 1 d .
H19 H 0.8105 0.3491 1.0665 0.107 Uiso 1 1 calc R
C20 C 0.6997(12) 0.3699(10) 0.9353(9) 0.063(3) Uani 1 1 d .
H20 H 0.6529 0.4296 0.9848 0.076 Uiso 1 1 calc R
C21 C 0.7866(10) 0.0080(9) 0.5117(9) 0.059(3) Uani 1 1 d .
H21A H 0.7223 -0.0847 0.4385 0.070 Uiso 1 1 calc R
H21B H 0.7705 -0.0133 0.5792 0.070 Uiso 1 1 calc R
C22 C 0.9719(9) 0.0624(8) 0.5117(9) 0.053(2) Uani 1 1 d .
H22A H 1.0389 0.1480 0.5888 0.063 Uiso 1 1 calc R
H22B H 0.9914 0.0939 0.4497 0.063 Uiso 1 1 calc R
N1 N 0.5959(8) 0.2765(7) 0.5883(7) 0.060(2) Uani 1 1 d .
N2 N 0.7168(9) 0.1177(8) 0.5201(7) 0.062(2) Uani 1 1 d .
N3 N 0.6674(9) 0.3309(8) 0.8169(7) 0.063(2) Uani 1 1 d .
O1 O 0.3310(6) 0.4143(5) 0.6123(5) 0.0450(14) Uani 1 1 d .
O2 O 0.1705(8) 0.4526(8) 0.7460(6) 0.0705(19) Uani 1 1 d .
O3 O 0.6910(6) 0.6161(6) 0.7894(5) 0.0491(14) Uani 1 1 d .
O4 O 0.6436(7) 0.6631(6) 0.9727(6) 0.0596(16) Uani 1 1 d .
O1W O 0.3230(7) 0.3111(6) 0.7931(5) 0.0543(15) Uani 1 1 d D
H1B H 0.267(11) 0.352(10) 0.776(9) 0.081 Uiso 1 1 d D
H1A H 0.384(10) 0.380(8) 0.862(4) 0.081 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O3 Zn1 N1 107.7(3) . .
O3 Zn1 O1W 129.2(2) . .
N1 Zn1 O1W 120.5(3) . .
O3 Zn1 O1 100.0(2) . .
N1 Zn1 O1 99.0(3) . .
O1W Zn1 O1 87.9(2) . .
O3 Zn1 N3 95.8(2) . .
N1 Zn1 N3 75.2(3) . .
O1W Zn1 N3 82.7(3) . .
O1 Zn1 N3 164.2(2) . .
O2 C1 O1 123.3(8) . .
O2 C1 C2 117.4(7) . .
O1 C1 C2 119.3(8) . .
C3 C2 C4 118.9(7) . 2_566
C3 C2 C1 121.1(6) . .
C4 C2 C1 119.9(7) 2_566 .
C2 C3 C4 120.3(7) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C2 C4 C3 120.9(7) 2_566 .
C2 C4 H4 119.6 2_566 .
C3 C4 H4 119.6 . .
O4 C5 O3 125.6(7) . .
O4 C5 C6 119.4(8) . .
O3 C5 C6 115.0(8) . .
C7 C6 C8 118.1(7) . 2_777
C7 C6 C5 121.9(7) . .
C8 C6 C5 119.9(8) 2_777 .
C8 C7 C6 119.8(8) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C6 122.1(8) . 2_777
C7 C8 H8 118.9 . .
C6 C8 H8 118.9 2_777 .
N1 C9 C14 111.0(8) . .
N1 C9 C10 129.3(8) . .
C14 C9 C10 119.6(8) . .
C11 C10 C9 114.3(8) . .
C11 C10 H10 122.9 . .
C9 C10 H10 122.9 . .
C10 C11 C12 123.0(9) . .
C10 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C13 C12 C11 123.4(10) . .
C13 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
C14 C13 C12 114.3(9) . .
C14 C13 H13 122.9 . .
C12 C13 H13 122.9 . .
C13 C14 C9 125.3(9) . .
C13 C14 N2 131.2(8) . .
C9 C14 N2 103.4(7) . .
N1 C15 N2 113.4(8) . .
N1 C15 C16 119.2(7) . .
N2 C15 C16 127.4(7) . .
N3 C16 C17 121.3(9) . .
N3 C16 C15 113.3(7) . .
C17 C16 C15 125.4(8) . .
C16 C17 C18 119.4(9) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C19 C18 C17 117.5(11) . .
C19 C18 H18 121.2 . .
C17 C18 H18 121.2 . .
C20 C19 C18 118.9(11) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
N3 C20 C19 123.0(9) . .
N3 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
N2 C21 C22 113.4(7) . .
N2 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
N2 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 C22 110.1(8) . 2_756
C21 C22 H22A 109.6 . .
C22 C22 H22A 109.6 2_756 .
C21 C22 H22B 109.6 . .
C22 C22 H22B 109.6 2_756 .
H22A C22 H22B 108.2 . .
C15 N1 C9 104.8(7) . .
C15 N1 Zn1 118.6(6) . .
C9 N1 Zn1 136.6(6) . .
C15 N2 C14 107.4(6) . .
C15 N2 C21 129.5(8) . .
C14 N2 C21 122.7(7) . .
C16 N3 C20 119.7(8) . .
C16 N3 Zn1 113.3(6) . .
C20 N3 Zn1 126.8(6) . .
C1 O1 Zn1 123.9(5) . .
C5 O3 Zn1 117.8(5) . .
Zn1 O1W H1B 90(7) . .
Zn1 O1W H1A 88(7) . .
H1B O1W H1A 100(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.974(5) .
Zn1 N1 2.046(7) .
Zn1 O1W 2.092(7) .
Zn1 O1 2.098(5) .
Zn1 N3 2.315(8) .
C1 O2 1.269(10) .
C1 O1 1.283(9) .
C1 C2 1.498(11) .
C2 C3 1.393(11) .
C2 C4 1.400(9) 2_566
C3 C4 1.405(11) .
C3 H3 0.9300 .
C4 C2 1.400(9) 2_566
C4 H4 0.9300 .
C5 O4 1.240(10) .
C5 O3 1.279(10) .
C5 C6 1.515(11) .
C6 C7 1.394(11) .
C6 C8 1.401(11) 2_777
C7 C8 1.390(11) .
C7 H7 0.9300 .
C8 C6 1.401(11) 2_777
C8 H8 0.9300 .
C9 N1 1.404(11) .
C9 C14 1.411(11) .
C9 C10 1.422(12) .
C10 C11 1.373(13) .
C10 H10 0.9300 .
C11 C12 1.398(12) .
C11 H11 0.9300 .
C12 C13 1.360(14) .
C12 H12 0.9300 .
C13 C14 1.345(13) .
C13 H13 0.9300 .
C14 N2 1.433(12) .
C15 N1 1.331(10) .
C15 N2 1.360(10) .
C15 C16 1.494(12) .
C16 N3 1.313(11) .
C16 C17 1.366(13) .
C17 C18 1.436(16) .
C17 H17 0.9300 .
C18 C19 1.367(15) .
C18 H18 0.9300 .
C19 C20 1.360(13) .
C19 H19 0.9300 .
C20 N3 1.349(12) .
C20 H20 0.9300 .
C21 N2 1.498(10) .
C21 C22 1.499(11) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C22 1.533(14) 2_756
C22 H22A 0.9700 .
C22 H22B 0.9700 .
O1W H1B 0.84(11) .
O1W H1A 0.85(6) .
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
O1W H1A O4 0.85(6) 2.31(9) 2.825(9) 120(9) 2_667
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
O2 C1 C2 C3 -166.3(7) . .
O1 C1 C2 C3 12.7(10) . .
O2 C1 C2 C4 11.1(10) . 2_566
O1 C1 C2 C4 -169.9(6) . 2_566
C4 C2 C3 C4 0.2(12) 2_566 .
C1 C2 C3 C4 177.6(6) . .
C2 C3 C4 C2 -0.2(12) . 2_566
O4 C5 C6 C7 172.1(7) . .
O3 C5 C6 C7 -10.1(11) . .
O4 C5 C6 C8 -5.4(11) . 2_777
O3 C5 C6 C8 172.3(7) . 2_777
C8 C6 C7 C8 0.2(13) 2_777 .
C5 C6 C7 C8 -177.3(7) . .
C6 C7 C8 C6 -0.2(14) . 2_777
N1 C9 C10 C11 179.2(8) . .
C14 C9 C10 C11 -0.7(12) . .
C9 C10 C11 C12 1.8(13) . .
C10 C11 C12 C13 -0.6(17) . .
C11 C12 C13 C14 -1.9(16) . .
C12 C13 C14 C9 3.1(15) . .
C12 C13 C14 N2 179.5(9) . .
N1 C9 C14 C13 178.2(9) . .
C10 C9 C14 C13 -1.9(14) . .
N1 C9 C14 N2 1.0(9) . .
C10 C9 C14 N2 -179.1(7) . .
N1 C15 C16 N3 8.0(11) . .
N2 C15 C16 N3 -170.7(8) . .
N1 C15 C16 C17 -171.6(10) . .
N2 C15 C16 C17 9.7(15) . .
N3 C16 C17 C18 3.5(18) . .
C15 C16 C17 C18 -177.0(11) . .
C16 C17 C18 C19 -1(2) . .
C17 C18 C19 C20 -3(2) . .
C18 C19 C20 N3 4.7(19) . .
N2 C21 C22 C22 -173.5(9) . 2_756
N2 C15 N1 C9 -2.8(9) . .
C16 C15 N1 C9 178.3(7) . .
N2 C15 N1 Zn1 173.8(5) . .
C16 C15 N1 Zn1 -5.1(10) . .
C14 C9 N1 C15 1.0(9) . .
C10 C9 N1 C15 -178.9(8) . .
C14 C9 N1 Zn1 -174.6(6) . .
C10 C9 N1 Zn1 5.5(14) . .
O3 Zn1 N1 C15 92.5(6) . .
O1W Zn1 N1 C15 -71.0(6) . .
O1 Zn1 N1 C15 -163.9(6) . .
N3 Zn1 N1 C15 1.1(6) . .
O3 Zn1 N1 C9 -92.3(8) . .
O1W Zn1 N1 C9 104.2(8) . .
O1 Zn1 N1 C9 11.3(8) . .
N3 Zn1 N1 C9 176.2(8) . .
N1 C15 N2 C14 3.5(9) . .
C16 C15 N2 C14 -177.7(8) . .
N1 C15 N2 C21 -168.9(7) . .
C16 C15 N2 C21 9.9(14) . .
C13 C14 N2 C15 -179.5(10) . .
C9 C14 N2 C15 -2.6(8) . .
C13 C14 N2 C21 -6.5(14) . .
C9 C14 N2 C21 170.5(7) . .
C22 C21 N2 C15 -100.9(10) . .
C22 C21 N2 C14 87.7(10) . .
C17 C16 N3 C20 -1.8(15) . .
C15 C16 N3 C20 178.5(8) . .
C17 C16 N3 Zn1 173.0(9) . .
C15 C16 N3 Zn1 -6.6(9) . .
C19 C20 N3 C16 -2.3(15) . .
C19 C20 N3 Zn1 -176.4(9) . .
O3 Zn1 N3 C16 -103.4(6) . .
N1 Zn1 N3 C16 3.4(6) . .
O1W Zn1 N3 C16 127.7(6) . .
O1 Zn1 N3 C16 73.5(12) . .
O3 Zn1 N3 C20 71.0(8) . .
N1 Zn1 N3 C20 177.8(8) . .
O1W Zn1 N3 C20 -57.9(7) . .
O1 Zn1 N3 C20 -112.1(10) . .
O2 C1 O1 Zn1 -12.5(10) . .
C2 C1 O1 Zn1 168.6(4) . .
O3 Zn1 O1 C1 -90.6(6) . .
N1 Zn1 O1 C1 159.5(5) . .
O1W Zn1 O1 C1 38.9(6) . .
N3 Zn1 O1 C1 92.6(10) . .
O4 C5 O3 Zn1 -5.6(10) . .
C6 C5 O3 Zn1 176.8(4) . .
N1 Zn1 O3 C5 -142.8(5) . .
O1W Zn1 O3 C5 18.7(6) . .
O1 Zn1 O3 C5 114.3(5) . .
N3 Zn1 O3 C5 -66.6(5) . .
