#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023248.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_7023248
loop_
_publ_author_name
'Sun, Di'
'Xu, Meng-Zhen'
'Liu, Shan-Shan'
'Yuan, Shuai'
'Lu, Hai-Feng'
'Feng, Sheng-Yu'
'Sun, Dao-Feng'
_publ_section_title
;
 Eight Zn(II) coordination networks based on flexible
 1,4-di(1H-imidazol-1-yl)butane and different dicarboxylates: crystal
 structures, water clusters, and topologies.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12324
_journal_page_last               12333
_journal_paper_doi               10.1039/c3dt51114f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C10 H16 N3 O3 Zn0.5'
_chemical_formula_weight         258.94
_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                 99.666(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.453(2)
_cell_length_b                   11.1544(17)
_cell_length_c                   16.508(3)
_cell_measurement_reflns_used    2267
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.39
_cell_volume                     2442.0(7)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5901
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.8841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+0.9372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                1764
_reflns_number_total             2140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51114f.txt
_cod_data_source_block           p1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (4 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2442.1(7)
_cod_original_sg_symbol_H-M      c2/c
_cod_original_formula_sum        'C10 H16 N3 O3 Zn0.50'
_cod_database_code               7023248
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 0.5000 0.82332(3) 0.7500 0.05229(17) Uani 1 2 d S
C1 C 0.70179(16) 0.74973(19) 0.71861(16) 0.0543(6) Uani 1 1 d .
H1 H 0.6992 0.8067 0.6772 0.065 Uiso 1 1 calc R
C2 C 0.66264(17) 0.6399(2) 0.81536(16) 0.0581(6) Uani 1 1 d .
H2 H 0.6272 0.6068 0.8537 0.070 Uiso 1 1 calc R
C3 C 0.75569(17) 0.6063(2) 0.80383(18) 0.0651(7) Uani 1 1 d .
H3 H 0.7957 0.5468 0.8322 0.078 Uiso 1 1 calc R
C4 C 0.87716(19) 0.6792(2) 0.7129(2) 0.0752(9) Uani 1 1 d .
H4A H 0.8663 0.7005 0.6552 0.090 Uiso 1 1 calc R
H4B H 0.9078 0.6003 0.7188 0.090 Uiso 1 1 calc R
C5 C 0.94691(19) 0.7693(3) 0.7614(2) 0.0869(10) Uani 1 1 d .
H5A H 0.9522 0.7517 0.8195 0.104 Uiso 1 1 calc R
H5B H 0.9179 0.8487 0.7519 0.104 Uiso 1 1 calc R
C6A C 0.5011(9) 0.9149(11) 0.6058(6) 0.040(3) Uani 0.50 1 d PD
C6B C 0.4972(6) 0.8664(9) 0.5790(7) 0.043(3) Uani 0.50 1 d PD
C7A C 0.5016(4) 1.0189(5) 0.5444(2) 0.0580(13) Uani 0.50 1 d PD
H7AA H 0.5542 1.0820 0.5525 0.070 Uiso 0.50 1 d PR
H7AB H 0.4431 1.0676 0.5460 0.070 Uiso 0.50 1 d PR
C7B C 0.5048(4) 0.9318(3) 0.4985(4) 0.0527(12) Uani 0.50 1 d PD
H7BA H 0.4526 0.9015 0.4566 0.063 Uiso 0.50 1 d PR
H7BB H 0.5685 0.9121 0.4830 0.063 Uiso 0.50 1 d PR
C8 C 0.8202(2) 0.8962(3) 0.50870(19) 0.0752(8) Uani 1 1 d .
H8 H 0.8606 0.8291 0.5058 0.090 Uiso 1 1 calc R
C9 C 0.7731(3) 1.0935(3) 0.4581(2) 0.0986(11) Uani 1 1 d .
H9A H 0.7259 1.0854 0.4953 0.148 Uiso 1 1 calc R
H9B H 0.7372 1.1068 0.4034 0.148 Uiso 1 1 calc R
H9C H 0.8169 1.1603 0.4744 0.148 Uiso 1 1 calc R
C10 C 0.9067(3) 0.9824(3) 0.4052(2) 0.1043(12) Uani 1 1 d .
H10A H 0.9406 0.9064 0.4107 0.156 Uiso 1 1 calc R
H10B H 0.9549 1.0455 0.4198 0.156 Uiso 1 1 calc R
H10C H 0.8738 0.9929 0.3494 0.156 Uiso 1 1 calc R
N1 N 0.62882(12) 0.73027(16) 0.76192(12) 0.0493(5) Uani 1 1 d .
N2 N 0.77942(14) 0.67643(16) 0.74258(15) 0.0594(6) Uani 1 1 d .
N3 N 0.83193(17) 0.9859(2) 0.45950(14) 0.0681(6) Uani 1 1 d .
O1A O 0.4829(7) 0.8127(6) 0.5800(5) 0.066(3) Uani 0.50 1 d P
O1B O 0.4800(7) 0.7579(5) 0.5734(5) 0.0623(16) Uani 0.50 1 d P
O2B O 0.5096(6) 0.9289(7) 0.6442(4) 0.051(4) Uani 0.50 1 d P
O2A O 0.5133(8) 0.9488(7) 0.6795(4) 0.0501(17) Uani 0.50 1 d P
O3 O 0.76217(18) 0.8921(2) 0.55740(14) 0.0968(7) 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'
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
_geom_angle_publ_flag
O2A Zn1 O2A 81.6(4) 2_656 . y
O2A Zn1 N1 106.3(3) 2_656 2_656 y
O2A Zn1 N1 120.3(3) . 2_656 y
N1 Zn1 N1 117.51(10) 2_656 . y
N1 C1 N2 110.7(2) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
C3 C2 N1 109.3(2) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 106.5(2) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
N2 C4 C5 110.3(2) . . ?
N2 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C5 113.0(3) . 2_756 ?
C4 C5 H5A 109.0 . . ?
C5 C5 H5A 109.0 2_756 . ?
C4 C5 H5B 109.0 . . ?
C5 C5 H5B 109.0 2_756 . ?
O3 C8 N3 126.6(3) . . ?
O3 C8 H8 116.7 . . ?
N3 C8 H8 116.7 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 N1 C2 105.81(18) . . ?
C1 N1 Zn1 124.71(16) . . ?
C2 N1 Zn1 129.43(15) . . ?
C1 N2 C3 107.69(18) . . ?
C1 N2 C4 125.8(2) . . ?
C3 N2 C4 126.3(2) . . ?
C8 N3 C9 121.6(2) . . ?
C8 N3 C10 121.8(3) . . ?
C9 N3 C10 116.7(3) . . ?
Zn1 O2A C6B 100.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2A 1.849(9) . y
Zn1 N1 2.0012(17) . y
C1 N1 1.326(3) . ?
C1 N2 1.333(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.351(3) . ?
C2 N1 1.366(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.358(3) . ?
C3 H3 0.9300 . ?
C4 N2 1.478(3) . ?
C4 C5 1.509(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C5 1.537(5) 2_756 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 O3 1.212(3) . ?
C8 N3 1.315(4) . ?
C8 H8 0.9300 . ?
C9 N3 1.436(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N3 1.456(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
