#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:59:10 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180525 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/94/7219416.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_7219416
loop_
_publ_author_name
'Zhang, Guoqi'
'Chen, Wenbo'
'Golen, James A.'
'Rheingold, Arnold L.'
'Jia, Yi-Xia'
'Brathwaite, Nyeisha'
'Lo, Wenfeng'
_publ_section_title
;
 Diverse zinc(II) coordination assembles built on divergent
 4,2':6',4''-terpyridine derivatives: syntheses, structures and catalytic
 properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA16441E
_journal_year                    2015
_chemical_formula_sum            'C14.75 H16 N2 O4.75 Zn'
_chemical_formula_weight         362.67
_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
_audit_update_record
;
2014-08-01 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.153(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.0536(19)
_cell_length_b                   14.9913(11)
_cell_length_c                   8.1639(6)
_cell_measurement_reflns_used    5519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.72
_cell_volume                     3046.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  0.8534
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+2.6939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                2404
_reflns_number_total             3214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra16441e2.cif
_cod_data_source_block           gzhang39
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219416
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 0.290658(16) 0.69275(3) 0.11053(5) 0.02367(16) Uani 1 1 d .
O1 O 0.31358(12) 0.81203(17) 0.2289(4) 0.0391(7) Uani 1 1 d .
O2 O 0.24869(10) 0.89815(17) 0.0660(3) 0.0320(6) Uani 1 1 d .
O3 O 0.23046(11) 0.68666(18) 0.2236(3) 0.0359(7) Uani 1 1 d .
O4 O 0.16635(10) 0.77024(18) 0.0547(3) 0.0313(6) Uani 1 1 d .
N1 N 0.34520(11) 0.61288(19) 0.2782(4) 0.0222(7) Uani 1 1 d .
N2 N 0.5000 0.4959(3) 0.7500 0.0187(8) Uani 1 2 d S
N3 N 0.5000 0.0236(4) 0.7500 0.093(2) Uani 1 2 d SU
C1 C 0.38688(14) 0.6488(2) 0.3975(5) 0.0250(8) Uani 1 1 d .
H1A H 0.3905 0.7119 0.4014 0.030 Uiso 1 1 calc R
C2 C 0.42441(13) 0.5989(2) 0.5138(4) 0.0227(8) Uani 1 1 d .
H2A H 0.4531 0.6274 0.5969 0.027 Uiso 1 1 calc R
C3 C 0.42035(12) 0.5059(2) 0.5099(4) 0.0157(7) Uani 1 1 d .
C4 C 0.37621(13) 0.4688(2) 0.3881(4) 0.0196(7) Uani 1 1 d .
H4A H 0.3710 0.4060 0.3827 0.024 Uiso 1 1 calc R
C5 C 0.34003(13) 0.5242(2) 0.2753(4) 0.0225(8) Uani 1 1 d .
H5A H 0.3103 0.4981 0.1924 0.027 Uiso 1 1 calc R
C6 C 0.46121(12) 0.4510(2) 0.6347(4) 0.0168(7) Uani 1 1 d .
C7 C 0.46004(13) 0.3583(2) 0.6310(4) 0.0210(8) Uani 1 1 d .
H7A H 0.4323 0.3278 0.5480 0.025 Uiso 1 1 calc R
C8 C 0.5000 0.3104(3) 0.7500 0.0267(11) Uani 1 2 d S
C9 C 0.5000 0.2120(4) 0.7500 0.0365(14) Uani 1 2 d S
C10 C 0.54776(18) 0.1626(3) 0.8041(7) 0.0534(13) Uani 1 1 d .
H10A H 0.5815 0.1921 0.8421 0.064 Uiso 1 1 calc R
C11 C 0.5453(2) 0.0703(3) 0.8016(10) 0.086(2) Uani 1 1 d .
H11A H 0.5781 0.0383 0.8394 0.103 Uiso 1 1 calc R
C12 C 0.28954(15) 0.8859(3) 0.1916(5) 0.0270(8) Uani 1 1 d .
C13 C 0.31090(17) 0.9632(3) 0.3080(6) 0.0414(10) Uani 1 1 d .
H13A H 0.2980 1.0191 0.2474 0.062 Uiso 1 1 calc R
H13B H 0.3503 0.9621 0.3430 0.062 Uiso 1 1 calc R
H13C H 0.2984 0.9590 0.4097 0.062 Uiso 1 1 calc R
C14 C 0.18504(15) 0.7225(3) 0.1834(5) 0.0277(8) Uani 1 1 d .
C15 C 0.1496(2) 0.7058(3) 0.2969(7) 0.0571(15) Uani 1 1 d .
H15A H 0.1233 0.7541 0.2820 0.086 Uiso 1 1 calc R
H15B H 0.1717 0.7035 0.4169 0.086 Uiso 1 1 calc R
H15C H 0.1307 0.6489 0.2654 0.086 Uiso 1 1 calc R
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
O2 Zn1 O1 160.59(11) 7_565 .
O2 Zn1 O3 89.81(11) 7_565 .
O1 Zn1 O3 88.94(12) . .
O2 Zn1 N1 100.85(11) 7_565 .
O1 Zn1 N1 98.50(11) . .
O3 Zn1 N1 98.37(10) . .
O2 Zn1 O4 88.52(11) 7_565 7_565
O1 Zn1 O4 86.25(12) . 7_565
O3 Zn1 O4 160.52(10) . 7_565
N1 Zn1 O4 101.00(10) . 7_565
O2 Zn1 Zn1 80.35(7) 7_565 7_565
O1 Zn1 Zn1 80.45(8) . 7_565
O3 Zn1 Zn1 77.92(7) . 7_565
N1 Zn1 Zn1 176.14(8) . 7_565
O4 Zn1 Zn1 82.67(7) 7_565 7_565
C12 O1 Zn1 126.8(3) . .
C12 O2 Zn1 127.7(2) . 7_565
C14 O3 Zn1 130.9(2) . .
C14 O4 Zn1 123.5(2) . 7_565
C5 N1 C1 118.0(3) . .
C5 N1 Zn1 121.6(2) . .
C1 N1 Zn1 120.4(2) . .
C6 N2 C6 119.8(4) . 2_656
C11 N3 C11 116.3(6) . 2_656
N1 C1 C2 123.1(3) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C1 C2 C3 119.7(3) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C4 C3 C2 117.1(3) . .
C4 C3 C6 122.8(3) . .
C2 C3 C6 120.2(3) . .
C5 C4 C3 119.4(3) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 122.7(3) . .
N1 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
N2 C6 C7 121.6(3) . .
N2 C6 C3 116.2(3) . .
C7 C6 C3 122.1(3) . .
C6 C7 C8 119.5(3) . .
C6 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C7 C8 C7 118.1(5) 2_656 .
C7 C8 C9 120.9(2) 2_656 .
C7 C8 C9 120.9(2) . .
C10 C9 C10 116.2(5) . 2_656
C10 C9 C8 121.9(3) . .
C10 C9 C8 121.9(3) 2_656 .
C11 C10 C9 119.3(4) . .
C11 C10 H10A 120.4 . .
C9 C10 H10A 120.4 . .
N3 C11 C10 124.4(5) . .
N3 C11 H11A 117.8 . .
C10 C11 H11A 117.8 . .
O2 C12 O1 124.5(4) . .
O2 C12 C13 118.1(3) . .
O1 C12 C13 117.4(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O4 C14 O3 124.9(3) . .
O4 C14 C15 117.1(3) . .
O3 C14 C15 118.0(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.028(3) 7_565
Zn1 O1 2.037(3) .
Zn1 O3 2.043(3) .
Zn1 N1 2.045(3) .
Zn1 O4 2.067(2) 7_565
Zn1 Zn1 2.9046(8) 7_565
O1 C12 1.264(4) .
O2 C12 1.254(4) .
O2 Zn1 2.028(3) 7_565
O3 C14 1.252(4) .
O4 C14 1.246(4) .
O4 Zn1 2.067(2) 7_565
N1 C5 1.336(5) .
N1 C1 1.339(4) .
N2 C6 1.341(4) .
N2 C6 1.341(4) 2_656
N3 C11 1.329(6) .
N3 C11 1.329(6) 2_656
C1 C2 1.367(5) .
C1 H1A 0.9500 .
C2 C3 1.399(5) .
C2 H2A 0.9500 .
C3 C4 1.395(4) .
C3 C6 1.486(4) .
C4 C5 1.384(5) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.390(4) .
C7 C8 1.395(4) .
C7 H7A 0.9500 .
C8 C7 1.395(4) 2_656
C8 C9 1.475(7) .
C9 C10 1.403(5) .
C9 C10 1.403(5) 2_656
C10 C11 1.385(6) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C13 1.498(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.510(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
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 Zn1 O1 C12 13.3(6) 7_565 .
O3 Zn1 O1 C12 -73.1(3) . .
N1 Zn1 O1 C12 -171.4(3) . .
O4 Zn1 O1 C12 88.0(3) 7_565 .
Zn1 Zn1 O1 C12 4.8(3) 7_565 .
O2 Zn1 O3 C14 -79.6(4) 7_565 .
O1 Zn1 O3 C14 81.0(4) . .
N1 Zn1 O3 C14 179.5(4) . .
O4 Zn1 O3 C14 5.4(6) 7_565 .
Zn1 Zn1 O3 C14 0.6(3) 7_565 .
O2 Zn1 N1 C5 -15.1(3) 7_565 .
O1 Zn1 N1 C5 166.5(3) . .
O3 Zn1 N1 C5 76.3(3) . .
O4 Zn1 N1 C5 -105.7(3) 7_565 .
Zn1 Zn1 N1 C5 92.5(13) 7_565 .
O2 Zn1 N1 C1 166.3(2) 7_565 .
O1 Zn1 N1 C1 -12.1(3) . .
O3 Zn1 N1 C1 -102.3(3) . .
O4 Zn1 N1 C1 75.7(3) 7_565 .
Zn1 Zn1 N1 C1 -86.1(14) 7_565 .
C5 N1 C1 C2 0.9(5) . .
Zn1 N1 C1 C2 179.5(3) . .
N1 C1 C2 C3 0.7(5) . .
C1 C2 C3 C4 -2.1(5) . .
C1 C2 C3 C6 179.4(3) . .
C2 C3 C4 C5 2.0(5) . .
C6 C3 C4 C5 -179.6(3) . .
C1 N1 C5 C4 -1.0(5) . .
Zn1 N1 C5 C4 -179.6(2) . .
C3 C4 C5 N1 -0.5(5) . .
C6 N2 C6 C7 -0.1(2) 2_656 .
C6 N2 C6 C3 -179.0(3) 2_656 .
C4 C3 C6 N2 -176.7(3) . .
C2 C3 C6 N2 1.7(4) . .
C4 C3 C6 C7 4.3(5) . .
C2 C3 C6 C7 -177.2(3) . .
N2 C6 C7 C8 0.2(4) . .
C3 C6 C7 C8 179.0(2) . .
C6 C7 C8 C7 -0.1(2) . 2_656
C6 C7 C8 C9 179.9(2) . .
C7 C8 C9 C10 -30.1(3) 2_656 .
C7 C8 C9 C10 149.9(3) . .
C7 C8 C9 C10 149.8(3) 2_656 2_656
C7 C8 C9 C10 -30.2(3) . 2_656
C10 C9 C10 C11 -0.1(5) 2_656 .
C8 C9 C10 C11 179.9(5) . .
C11 N3 C11 C10 -0.2(5) 2_656 .
C9 C10 C11 N3 0.3(10) . .
Zn1 O2 C12 O1 0.1(5) 7_565 .
Zn1 O2 C12 C13 -178.5(3) 7_565 .
Zn1 O1 C12 O2 -4.7(5) . .
Zn1 O1 C12 C13 173.9(3) . .
Zn1 O4 C14 O3 -4.5(6) 7_565 .
Zn1 O4 C14 C15 176.6(3) 7_565 .
Zn1 O3 C14 O4 2.1(6) . .
Zn1 O3 C14 C15 -179.0(3) . .
