#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506082.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_4506082
loop_
_publ_author_name
'Luo, Li'
'Wang, Peng'
'Xu, Guan-Cheng'
'Liu, Qing'
'Chen, Kai'
'Lu, Yi'
'Zhao, Yue'
'Sun, Wei-Yin'
_publ_section_title
;
 Zinc(II) and Cadmium(II) Complexes with Rigid
 3,3′,5,5′-Tetra(1H-imidazol-1-yl)-1,1′-biphenyl and
 Varied Carboxylate Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2634
_journal_paper_doi               10.1021/cg300220q
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C24 H17 N4 O4 Zn, H2O'
_chemical_formula_sum            'C24 H19 N4 O5 Zn'
_chemical_formula_weight         508.80
_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                 107.989(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.742(3)
_cell_length_b                   19.431(3)
_cell_length_c                   12.3964(17)
_cell_measurement_reflns_used    5913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.50
_cell_volume                     4752.0(12)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11794
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.8300
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS(Bruker,2000)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0464
_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)+(0.0976P)²+2.9016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                3564
_reflns_number_total             4206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300220q_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4506082
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.173041(17) 0.354841(16) 0.03310(3) 0.03311(17) Uani 1 1 d . . .
O1 O 0.0653(3) 0.28991(19) 0.1186(5) 0.169(3) Uani 1 1 d . A .
O2 O 0.14616(13) 0.26097(11) 0.0522(2) 0.0528(6) Uani 1 1 d . A .
O3 O 0.18766(12) 0.34065(12) -0.11241(19) 0.0472(6) Uani 1 1 d . . .
O4 O 0.21688(17) 0.44732(15) -0.1371(3) 0.0773(9) Uani 1 1 d . . .
N1 N 0.12031(12) 0.43670(12) 0.0520(2) 0.0368(6) Uani 1 1 d . . .
N2 N 0.06781(13) 0.51438(12) 0.1196(2) 0.0358(6) Uani 1 1 d . . .
N3 N 0.12394(13) 0.86989(12) 0.2928(2) 0.0353(6) Uani 1 1 d . . .
N4 N 0.26584(12) 0.37827(13) 0.1392(2) 0.0364(6) Uani 1 1 d . . .
C1 C 0.0955(3) 0.2478(2) 0.0810(4) 0.0689(12) Uani 1 1 d . . .
C2 C 0.0702(3) 0.1757(2) 0.0635(4) 0.0716(12) Uani 0.459(7) 1 d P A 1
H2 H 0.1009 0.1451 0.0486 0.086 Uiso 0.459(7) 1 calc PR A 1
C2' C 0.0702(3) 0.1757(2) 0.0635(4) 0.0716(12) Uani 0.541(7) 1 d P A 2
H2' H 0.0264 0.1703 0.0670 0.086 Uiso 0.541(7) 1 calc PR A 2
C3 C 0.0159(5) 0.1479(4) 0.0646(8) 0.061(3) Uani 0.459(7) 1 d P A 1
H3 H -0.0122 0.1775 0.0884 0.073 Uiso 0.459(7) 1 calc PR A 1
C4 C -0.0128(5) 0.0792(4) 0.0368(6) 0.049(2) Uani 0.459(7) 1 d P A 1
C3' C 0.0956(4) 0.1231(4) 0.0455(6) 0.059(2) Uani 0.541(7) 1 d P A 2
H3' H 0.1409 0.1271 0.0492 0.071 Uiso 0.541(7) 1 calc PR A 2
C4' C 0.0669(5) 0.0521(4) 0.0183(6) 0.061(2) Uani 0.541(7) 1 d PU A 2
C5 C -0.0735(5) 0.0607(4) 0.0464(7) 0.061(3) Uani 0.459(7) 1 d P . .
H5 H -0.0970 0.0933 0.0743 0.073 Uiso 0.459(7) 1 calc PR A 1
C5' C 0.1036(5) 0.0039(4) -0.0175(7) 0.070(3) Uani 0.541(7) 1 d P . .
H5' H 0.1466 0.0134 -0.0224 0.084 Uiso 0.541(7) 1 calc PR A 2
C6 C 0.0123(3) 0.0333(3) 0.0152(5) 0.104(2) Uani 0.459(7) 1 d P . 1
H6 H 0.0571 0.0401 0.0176 0.125 Uiso 0.459(7) 1 calc PR A 1
C6' C 0.0123(3) 0.0333(3) 0.0152(5) 0.104(2) Uani 0.541(7) 1 d PU . 2
H6' H -0.0162 0.0648 0.0341 0.125 Uiso 0.541(7) 1 calc PR A 2
C7 C 0.20850(17) 0.38709(19) -0.1657(3) 0.0464(8) Uani 1 1 d . . .
C8 C 0.2227(2) 0.3655(2) -0.2702(4) 0.0612(11) Uani 1 1 d . . .
H8 H 0.2298 0.3997 -0.3178 0.073 Uiso 1 1 calc R . .
C9 C 0.2260(3) 0.3026(2) -0.2999(3) 0.0695(12) Uani 1 1 d . . .
H9 H 0.2199 0.2695 -0.2497 0.083 Uiso 1 1 calc R . .
C10 C 0.2380(3) 0.2764(2) -0.4030(4) 0.0839(15) Uani 1 1 d . . .
C11 C 0.2443(4) 0.2070(3) -0.4158(5) 0.126(3) Uani 1 1 d . . .
H11 H 0.2397 0.1772 -0.3599 0.152 Uiso 1 1 calc R . .
C12 C 0.2427(4) 0.3196(3) -0.4891(5) 0.128(3) Uani 1 1 d . . .
H12 H 0.2370 0.3668 -0.4832 0.153 Uiso 1 1 calc R . .
C13 C 0.08834(15) 0.44955(15) 0.1259(3) 0.0380(7) Uani 1 1 d . . .
H13 H 0.0810 0.4173 0.1763 0.046 Uiso 1 1 calc R . .
C14 C 0.12077(18) 0.49684(16) -0.0040(3) 0.0449(8) Uani 1 1 d . . .
H14 H 0.1409 0.5034 -0.0606 0.054 Uiso 1 1 calc R . .
C15 C 0.08784(19) 0.54490(17) 0.0350(3) 0.0493(9) Uani 1 1 d . . .
H15 H 0.0800 0.5902 0.0100 0.059 Uiso 1 1 calc R . .
C16 C 0.03302(15) 0.54891(15) 0.1878(3) 0.0343(7) Uani 1 1 d . . .
C17 C 0.0000 0.5124(2) 0.2500 0.0348(9) Uani 1 2 d S . .
H17 H 0.0000 0.4645 0.2500 0.042 Uiso 1 2 calc SR . .
C18 C 0.03496(15) 0.61952(15) 0.1892(3) 0.0366(7) Uani 1 1 d . . .
H18 H 0.0596 0.6431 0.1497 0.044 Uiso 1 1 calc R . .
C19 C 0.0000 0.6553(2) 0.2500 0.0345(9) Uani 1 2 d S . .
C20 C 0.0000 0.7309(2) 0.2500 0.0347(9) Uani 1 2 d S . .
C21 C 0.05971(15) 0.76679(14) 0.2659(3) 0.0357(7) Uani 1 1 d . . .
H21 H 0.1000 0.7431 0.2749 0.043 Uiso 1 1 calc R . .
C22 C 0.05943(15) 0.83744(15) 0.2684(3) 0.0332(7) Uani 1 1 d . . .
C23 C 0.0000 0.8747(2) 0.2500 0.0341(9) Uani 1 2 d S . .
H23 H 0.0000 0.9225 0.2500 0.041 Uiso 1 2 calc SR . .
C24 C 0.31924(16) 0.34330(15) 0.1370(3) 0.0367(7) Uani 1 1 d . . .
H24 H 0.3178 0.3046 0.0921 0.044 Uiso 1 1 calc R . .
C25 C 0.14226(17) 0.92603(16) 0.2421(3) 0.0461(8) Uani 1 1 d . . .
H25 H 0.1135 0.9550 0.1889 0.055 Uiso 1 1 calc R . .
C26 C 0.29025(17) 0.43079(16) 0.2155(3) 0.0461(8) Uani 1 1 d . . .
H26 H 0.2638 0.4645 0.2346 0.055 Uiso 1 1 calc R . .
O1W O 0.0441(6) 0.3312(5) 0.3387(16) 0.486(14) 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'
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'
H H 0.0000 0.0000 '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 O2 96.51(10) . .
O3 Zn1 N1 118.30(11) . .
O2 Zn1 N1 123.26(11) . .
O3 Zn1 N4 104.27(10) . .
O2 Zn1 N4 112.57(11) . .
N1 Zn1 N4 101.04(10) . .
C1 O2 Zn1 122.0(3) . .
C7 O3 Zn1 124.0(2) . .
C13 N1 C14 106.1(3) . .
C13 N1 Zn1 130.7(2) . .
C14 N1 Zn1 122.5(2) . .
C13 N2 C15 106.7(3) . .
C13 N2 C16 128.3(3) . .
C15 N2 C16 124.9(3) . .
C24 N3 C25 107.1(3) 4 .
C24 N3 C22 123.3(2) 4 .
C25 N3 C22 129.1(3) . .
C24 N4 C26 105.4(3) . .
C24 N4 Zn1 120.9(2) . .
C26 N4 Zn1 133.5(2) . .
O1 C1 O2 124.0(4) . .
O1 C1 C2 119.6(4) . .
O2 C1 C2 116.4(4) . .
C3 C2 C1 133.0(6) . .
C3 C2 H2 113.5 . .
C1 C2 H2 113.5 . .
C2 C3 C4 134.0(8) . .
C2 C3 H3 113.0 . .
C4 C3 H3 113.0 . .
C6 C4 C5 109.1(8) . .
C6 C4 C3 127.4(9) . .
C5 C4 C3 123.2(8) . .
C4' C3' H3' 114.4 . .
C5' C4' C3' 118.9(8) . .
C4 C5 C5' 125.0(9) . 5
C4 C5 H5 117.5 . .
C5' C5 H5 117.5 5 .
C4' C5' C5 116.7(8) . 5
C4' C5' H5' 121.7 . .
C5 C5' H5' 121.7 5 .
C4 C6 C6 130.6(11) . 5
C4 C6 H6 114.7 . .
C6 C6 H6 114.7 5 .
O4 C7 O3 124.9(3) . .
O4 C7 C8 118.6(3) . .
O3 C7 C8 116.6(3) . .
C9 C8 C7 124.3(4) . .
C9 C8 H8 117.8 . .
C7 C8 H8 117.8 . .
C8 C9 C10 128.2(4) . .
C8 C9 H9 115.9 . .
C10 C9 H9 115.9 . .
C11 C10 C12 118.4(4) . .
C11 C10 C9 119.4(4) . .
C12 C10 C9 122.2(4) . .
C10 C11 C12 121.0(5) . 7_554
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 7_554 .
C10 C12 C11 120.5(5) . 7_554
C10 C12 H12 119.8 . .
C11 C12 H12 119.8 7_554 .
N1 C13 N2 111.3(3) . .
N1 C13 H13 124.4 . .
N2 C13 H13 124.4 . .
C15 C14 N1 109.4(3) . .
C15 C14 H14 125.3 . .
N1 C14 H14 125.3 . .
C14 C15 N2 106.5(3) . .
C14 C15 H15 126.8 . .
N2 C15 H15 126.8 . .
C18 C16 C17 121.8(3) . .
C18 C16 N2 117.1(3) . .
C17 C16 N2 121.1(3) . .
C16 C17 C16 117.9(4) 2 .
C16 C17 H17 121.1 2 .
C16 C17 H17 121.1 . .
C16 C18 C19 119.4(3) . .
C16 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C18 C19 C18 119.7(4) . 2
C18 C19 C20 120.16(19) . .
C18 C19 C20 120.16(19) 2 .
C21 C20 C21 119.4(4) 2 .
C21 C20 C19 120.29(19) 2 .
C21 C20 C19 120.29(19) . .
C22 C21 C20 119.8(3) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 121.8(3) . .
C21 C22 N3 115.9(3) . .
C23 C22 N3 122.2(3) . .
C22 C23 C22 117.1(4) 2 .
C22 C23 H23 121.5 2 .
C22 C23 H23 121.5 . .
N4 C24 N3 111.6(3) . 4_545
N4 C24 H24 124.2 . .
N3 C24 H24 124.2 4_545 .
C26 C25 N3 106.2(3) 4 .
C26 C25 H25 126.9 4 .
N3 C25 H25 126.9 . .
C25 C26 N4 109.7(3) 4_545 .
C25 C26 H26 125.2 4_545 .
N4 C26 H26 125.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.939(2) .
Zn1 O2 1.943(2) .
Zn1 N1 1.985(2) .
Zn1 N4 2.020(2) .
O1 C1 1.206(5) .
O2 C1 1.237(5) .
O3 C7 1.270(4) .
O4 C7 1.220(4) .
N1 C13 1.310(4) .
N1 C14 1.361(4) .
N2 C13 1.324(4) .
N2 C15 1.376(4) .
N2 C16 1.437(4) .
N3 C24 1.334(4) 4
N3 C25 1.370(4) .
N3 C22 1.425(4) .
N4 C24 1.307(4) .
N4 C26 1.377(4) .
C1 C2 1.488(5) .
C2 C3 1.253(10) .
C2 H2 0.9300 .
C3 C4 1.458(10) .
C3 H3 0.9300 .
C4 C6 1.106(10) .
C4 C5 1.350(12) .
C3' C4' 1.498(10) .
C3' H3' 0.9300 .
C4' C5' 1.366(12) .
C5 C5' 1.398(10) 5
C5 H5 0.9300 .
C5' C5 1.398(10) 5
C5' H5' 0.9300 .
C6 C6 1.401(9) 5
C6 H6 0.9300 .
C7 C8 1.476(5) .
C8 C9 1.285(5) .
C8 H8 0.9300 .
C9 C10 1.467(5) .
C9 H9 0.9300 .
C10 C11 1.369(7) .
C10 C12 1.385(6) .
C11 C12 1.388(7) 7_554
C11 H11 0.9300 .
C12 C11 1.388(7) 7_554
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.333(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C18 1.373(4) .
C16 C17 1.376(4) .
C17 C16 1.376(4) 2
C17 H17 0.9300 .
C18 C19 1.384(4) .
C18 H18 0.9300 .
C19 C18 1.384(4) 2
C19 C20 1.470(6) .
C20 C21 1.381(4) 2
C20 C21 1.381(4) .
C21 C22 1.373(4) .
C21 H21 0.9300 .
C22 C23 1.386(4) .
C23 C22 1.386(4) 2
C23 H23 0.9300 .
C24 N3 1.334(4) 4_545
C24 H24 0.9300 .
C25 C26 1.338(5) 4
C25 H25 0.9300 .
C26 C25 1.338(5) 4_545
C26 H26 0.9300 .
