#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/32/4503274.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_4503274
loop_
_publ_author_name
'Li, Shun-Li'
'Lan, Ya-Qian'
'Ma, Jian-Fang'
'Yang, Jin'
'Wei, Guo-Hua'
'Zhang, Lai-Ping'
'Su, Zhong-Min'
_publ_section_title
;
 Structures and Luminescent Properties of Seven Coordination Polymers of
 Zinc(II) and Cadmium(II) with 3,3′,4,4′-Benzophenone
 Tetracarboxylate Anion and Bis(imidazole)
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              675
_journal_paper_doi               10.1021/cg7009385
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C18.50 H14 N2 O5.50 Zn'
_chemical_formula_sum            'C18.5 H14 N2 O5.5 Zn'
_chemical_formula_weight         417.69
_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                 121.116(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.0540(12)
_cell_length_b                   5.845(3)
_cell_length_c                   20.702(4)
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      1.44
_cell_volume                     3424.2(19)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0860
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9479
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.647
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0522
_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)+(0.0755P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                2967
_reflns_number_total             3995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7009385-file001.cif
_cod_data_source_block           1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3424(2)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C18.50 H14 N2 O5.50 Zn'
_cod_database_code               4503274
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 0.747261(12) -0.21524(7) 0.58218(2) 0.02149(14) Uani 1 1 d .
C1 C 1.0000 -0.9419(9) 0.7500 0.0325(12) Uani 1 2 d S
C2 C 0.95406(11) -0.8152(6) 0.7081(2) 0.0254(7) Uani 1 1 d .
C3 C 0.94957(11) -0.6103(6) 0.6712(2) 0.0285(8) Uani 1 1 d .
H3 H 0.9761 -0.5412 0.6751 0.034 Uiso 1 1 calc R
C4 C 0.90534(11) -0.5081(6) 0.6282(2) 0.0272(7) Uani 1 1 d .
H4 H 0.9023 -0.3732 0.6023 0.033 Uiso 1 1 calc R
C5 C 0.86575(10) -0.6058(6) 0.62383(17) 0.0205(6) Uani 1 1 d .
C6 C 0.87007(10) -0.8105(6) 0.66177(18) 0.0213(7) Uani 1 1 d .
C7 C 0.91396(11) -0.9144(6) 0.7027(2) 0.0253(7) Uani 1 1 d .
H7 H 0.9168 -1.0524 0.7271 0.030 Uiso 1 1 calc R
C8 C 0.82820(11) -0.9298(6) 0.65816(19) 0.0237(7) Uani 1 1 d .
C9 C 0.81984(11) -0.4760(6) 0.58381(19) 0.0233(7) Uani 1 1 d .
C10 C 0.72800(13) 0.0467(7) 0.6898(2) 0.0371(9) Uani 1 1 d .
H10 H 0.7547 0.1386 0.7085 0.045 Uiso 1 1 calc R
C11 C 0.69329(14) 0.0739(8) 0.7049(2) 0.0435(10) Uani 1 1 d .
H11 H 0.6914 0.1857 0.7352 0.052 Uiso 1 1 calc R
C12 C 0.67701(13) -0.2186(7) 0.6297(2) 0.0311(8) Uani 1 1 d .
H12 H 0.6614 -0.3439 0.5991 0.037 Uiso 1 1 calc R
C13 C 0.61567(15) -0.1219(10) 0.6609(3) 0.0553(13) Uani 1 1 d .
H13A H 0.6202 -0.1146 0.7110 0.066 Uiso 1 1 calc R
H13B H 0.6025 -0.2706 0.6397 0.066 Uiso 1 1 calc R
C14 C 0.58142(13) 0.0622(8) 0.6122(2) 0.0438(11) Uani 1 1 d .
C15 C 0.5810(2) 0.1553(14) 0.5511(4) 0.104(3) Uani 1 1 d .
H15 H 0.6027 0.1031 0.5387 0.125 Uiso 1 1 calc R
C16 C 0.5493(2) 0.3247(14) 0.5074(3) 0.101(3) Uani 1 1 d .
H16 H 0.5501 0.3833 0.4663 0.121 Uiso 1 1 calc R
C17 C 0.51695(14) 0.4071(9) 0.5236(2) 0.0464(11) Uani 1 1 d .
C18 C 0.51844(19) 0.3201(11) 0.5858(4) 0.0744(19) Uani 1 1 d .
H18 H 0.4977 0.3776 0.5996 0.089 Uiso 1 1 calc R
C19 C 0.54971(18) 0.1491(11) 0.6293(3) 0.0697(17) Uani 1 1 d .
H19 H 0.5491 0.0926 0.6708 0.084 Uiso 1 1 calc R
N1 N 0.71805(9) -0.1369(5) 0.64252(16) 0.0276(6) Uani 1 1 d .
N2 N 0.66123(10) -0.0969(6) 0.66643(18) 0.0355(8) Uani 1 1 d .
O1 O 0.80601(8) -0.4077(5) 0.51821(14) 0.0371(6) Uani 1 1 d .
O2 O 0.80025(9) -0.4392(4) 0.62071(15) 0.0356(6) Uani 1 1 d .
O3 O 0.79070(7) -0.9483(4) 0.59195(13) 0.0265(5) Uani 1 1 d .
O4 O 0.83245(9) -1.0074(5) 0.71664(15) 0.0398(7) Uani 1 1 d .
O5 O 1.0000 -1.1498(7) 0.7500 0.0671(16) Uani 1 2 d S
O1W O 0.70418(12) -0.5418(5) 0.53750(17) 0.0480(8) Uani 1 1 d D
H1A H 0.7128(18) -0.677(4) 0.560(2) 0.072 Uiso 1 1 d D
H1B H 0.6987(17) -0.570(8) 0.4916(11) 0.072 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
N1 Zn1 O2 120.77(12) . .
N1 Zn1 O1 96.62(11) . 7_646
O2 Zn1 O1 139.21(11) . 7_646
N1 Zn1 O3 107.72(11) . 1_565
O2 Zn1 O3 91.97(11) . 1_565
O1 Zn1 O3 91.38(10) 7_646 1_565
N1 Zn1 O1W 92.50(12) . .
O2 Zn1 O1W 81.23(12) . .
O1 Zn1 O1W 81.47(12) 7_646 .
O3 Zn1 O1W 159.26(11) 1_565 .
O5 C1 C2 119.6(2) . 2_756
O5 C1 C2 119.6(2) . .
C2 C1 C2 120.7(4) 2_756 .
C3 C2 C7 119.2(3) . .
C3 C2 C1 122.2(3) . .
C7 C2 C1 118.5(3) . .
C2 C3 C4 120.0(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.5(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 119.8(3) . .
C4 C5 C9 118.5(3) . .
C6 C5 C9 121.5(3) . .
C7 C6 C5 119.3(3) . .
C7 C6 C8 117.9(3) . .
C5 C6 C8 122.7(3) . .
C6 C7 C2 121.1(3) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
O4 C8 O3 124.9(3) . .
O4 C8 C6 118.9(3) . .
O3 C8 C6 116.2(3) . .
O2 C9 O1 126.4(3) . .
O2 C9 C5 116.4(3) . .
O1 C9 C5 117.1(3) . .
C11 C10 N1 109.8(4) . .
C11 C10 H10 125.1 . .
N1 C10 H10 125.1 . .
C10 C11 N2 105.9(4) . .
C10 C11 H11 127.0 . .
N2 C11 H11 127.0 . .
N2 C12 N1 110.8(3) . .
N2 C12 H12 124.6 . .
N1 C12 H12 124.6 . .
N2 C13 C14 111.7(4) . .
N2 C13 H13A 109.3 . .
C14 C13 H13A 109.3 . .
N2 C13 H13B 109.3 . .
C14 C13 H13B 109.3 . .
H13A C13 H13B 107.9 . .
C19 C14 C15 116.7(4) . .
C19 C14 C13 120.2(4) . .
C15 C14 C13 123.0(4) . .
C14 C15 C16 121.9(5) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C17 C16 C15 121.1(5) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C18 C17 C16 116.8(4) . .
C18 C17 C17 122.4(5) . 5_666
C16 C17 C17 120.7(5) . 5_666
C17 C18 C19 122.3(4) . .
C17 C18 H18 118.8 . .
C19 C18 H18 118.8 . .
C14 C19 C18 121.0(5) . .
C14 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C12 N1 C10 105.5(3) . .
C12 N1 Zn1 124.7(3) . .
C10 N1 Zn1 127.8(2) . .
C12 N2 C11 107.9(3) . .
C12 N2 C13 126.6(4) . .
C11 N2 C13 125.1(4) . .
C9 O1 Zn1 148.9(2) . 7_646
C9 O2 Zn1 119.6(2) . .
C8 O3 Zn1 113.9(2) . 1_545
Zn1 O1W H1A 125(3) . .
Zn1 O1W H1B 109(3) . .
H1A O1W H1B 103(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.987(3) .
Zn1 O2 1.993(2) .
Zn1 O1 2.038(2) 7_646
Zn1 O3 2.058(2) 1_565
Zn1 O1W 2.273(3) .
C1 O5 1.215(7) .
C1 C2 1.499(4) 2_756
C1 C2 1.499(4) .
C2 C3 1.387(5) .
C2 C7 1.398(4) .
C3 C4 1.394(5) .
C3 H3 0.9300 .
C4 C5 1.387(4) .
C4 H4 0.9300 .
C5 C6 1.398(5) .
C5 C9 1.505(4) .
C6 C7 1.386(4) .
C6 C8 1.517(4) .
C7 H7 0.9300 .
C8 O4 1.231(4) .
C8 O3 1.293(4) .
C9 O2 1.249(4) .
C9 O1 1.253(4) .
C10 C11 1.345(5) .
C10 N1 1.373(5) .
C10 H10 0.9300 .
C11 N2 1.372(6) .
C11 H11 0.9300 .
C12 N2 1.329(5) .
C12 N1 1.329(4) .
C12 H12 0.9300 .
C13 N2 1.458(5) .
C13 C14 1.509(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C19 1.366(6) .
C14 C15 1.371(7) .
C15 C16 1.386(8) .
C15 H15 0.9300 .
C16 C17 1.364(6) .
C16 H16 0.9300 .
C17 C18 1.362(7) .
C17 C17 1.503(9) 5_666
C18 C19 1.384(7) .
C18 H18 0.9300 .
C19 H19 0.9300 .
O1 Zn1 2.038(2) 7_646
O3 Zn1 2.058(2) 1_545
O1W H1A 0.89(3) .
O1W H1B 0.89(3) .
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 H1B O3 0.89(3) 1.94(2) 2.772(4) 156(5) 7_636
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
O5 C1 C2 C3 -144.7(3) . .
C2 C1 C2 C3 35.3(3) 2_756 .
O5 C1 C2 C7 31.6(4) . .
C2 C1 C2 C7 -148.4(4) 2_756 .
C7 C2 C3 C4 -1.2(5) . .
C1 C2 C3 C4 175.1(3) . .
C2 C3 C4 C5 2.0(5) . .
C3 C4 C5 C6 -1.1(5) . .
C3 C4 C5 C9 173.4(3) . .
C4 C5 C6 C7 -0.6(5) . .
C9 C5 C6 C7 -174.9(3) . .
C4 C5 C6 C8 -178.6(3) . .
C9 C5 C6 C8 7.0(5) . .
C5 C6 C7 C2 1.5(5) . .
C8 C6 C7 C2 179.6(3) . .
C3 C2 C7 C6 -0.5(5) . .
C1 C2 C7 C6 -177.0(3) . .
C7 C6 C8 O4 45.6(5) . .
C5 C6 C8 O4 -136.4(4) . .
C7 C6 C8 O3 -132.2(3) . .
C5 C6 C8 O3 45.8(5) . .
C4 C5 C9 O2 -124.6(3) . .
C6 C5 C9 O2 49.8(4) . .
C4 C5 C9 O1 52.6(4) . .
C6 C5 C9 O1 -133.0(3) . .
N1 C10 C11 N2 0.2(5) . .
N2 C13 C14 C19 -144.9(5) . .
N2 C13 C14 C15 33.2(8) . .
C19 C14 C15 C16 -1.7(12) . .
C13 C14 C15 C16 -179.8(7) . .
C14 C15 C16 C17 0.2(14) . .
C15 C16 C17 C18 2.0(12) . .
C15 C16 C17 C17 179.3(7) . 5_666
C16 C17 C18 C19 -2.7(10) . .
C17 C17 C18 C19 -179.9(6) 5_666 .
C15 C14 C19 C18 1.0(10) . .
C13 C14 C19 C18 179.2(6) . .
C17 C18 C19 C14 1.2(11) . .
N2 C12 N1 C10 -0.3(4) . .
N2 C12 N1 Zn1 -165.1(2) . .
C11 C10 N1 C12 0.0(5) . .
C11 C10 N1 Zn1 164.2(3) . .
O2 Zn1 N1 C12 -102.1(3) . .
O1 Zn1 N1 C12 60.9(3) 7_646 .
O3 Zn1 N1 C12 154.5(3) 1_565 .
O1W Zn1 N1 C12 -20.8(3) . .
O2 Zn1 N1 C10 96.5(3) . .
O1 Zn1 N1 C10 -100.5(3) 7_646 .
O3 Zn1 N1 C10 -6.9(3) 1_565 .
O1W Zn1 N1 C10 177.8(3) . .
N1 C12 N2 C11 0.4(4) . .
N1 C12 N2 C13 174.1(4) . .
C10 C11 N2 C12 -0.4(5) . .
C10 C11 N2 C13 -174.2(4) . .
C14 C13 N2 C12 -102.4(5) . .
C14 C13 N2 C11 70.3(6) . .
O2 C9 O1 Zn1 -18.9(8) . 7_646
C5 C9 O1 Zn1 164.2(4) . 7_646
O1 C9 O2 Zn1 -9.8(5) . .
C5 C9 O2 Zn1 167.1(2) . .
N1 Zn1 O2 C9 -175.9(2) . .
O1 Zn1 O2 C9 30.5(3) 7_646 .
O3 Zn1 O2 C9 -63.9(3) 1_565 .
O1W Zn1 O2 C9 96.4(3) . .
O4 C8 O3 Zn1 -22.1(4) . 1_545
C6 C8 O3 Zn1 155.6(2) . 1_545
