#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:12:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179527 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/24/4342482.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_4342482
loop_
_publ_author_name
'Sanyal, Ria'
'Zhang, Xuepeng'
'Kundu, Priyanka'
'Chattopadhyay, Tanmay'
'Zhao, Cunyuan'
'Mautner, Franz A.'
'Das, Debasis'
_publ_section_title
;
 Mechanistic Implications in the Phosphatase Activity of Mannich-Based
 Dinuclear Zinc Complexes with Theoretical Modeling.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2315
_journal_paper_doi               10.1021/ic502937a
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C32 H52 I2 N2 O6 Zn2'
_chemical_formula_sum            'C32 H52 I2 N2 O6 Zn2'
_chemical_formula_weight         945.34
_chemical_name_common            '[ZnI(L1)]2'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8275(18)
_cell_length_b                   12.7316(12)
_cell_length_c                   15.8290(16)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.00
_cell_volume                     3739.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14376
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.975
_exptl_absorpt_correction_T_max  0.5876
_exptl_absorpt_correction_T_min  0.4311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.899
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0325
_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)+(0.0463P)²+8.6087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                3554
_reflns_number_total             3800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502937a_si_004.cif
_cod_data_source_block           ch-zni2
_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/ACS/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 

 Adding full bibliography for 4342482--4342484.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4342482
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 0.078250(17) 1.02278(3) 0.98867(2) 0.01655(10) Uani 1 1 d .
I1 I 0.168001(10) 1.112211(15) 1.105666(12) 0.02166(9) Uani 1 1 d .
C2 C 0.06212(15) 0.7610(2) 0.99995(18) 0.0165(6) Uani 1 1 d .
O1 O 0.01947(11) 0.92161(16) 1.05241(13) 0.0179(4) Uani 1 1 d .
C3 C 0.08512(16) 0.6573(2) 1.01613(19) 0.0198(6) Uani 1 1 d .
H3 H 0.1006 0.6183 0.9714 0.024 Uiso 1 1 calc R
C1 C 0.03971(15) 0.8201(2) 1.06589(19) 0.0169(6) Uani 1 1 d .
C4 C 0.08618(18) 0.6091(2) 1.0954(2) 0.0229(7) Uani 1 1 d .
C7 C 0.11472(19) 0.4976(3) 1.1143(2) 0.0291(7) Uani 1 1 d .
H7 H 0.1624 0.5039 1.1529 0.035 Uiso 1 1 calc R
C6 C 0.04034(17) 0.7719(2) 1.14507(19) 0.0224(6) Uani 1 1 d .
H6 H 0.0250 0.8105 1.1901 0.027 Uiso 1 1 calc R
C5 C 0.06272(17) 0.6690(3) 1.1596(2) 0.0250(7) Uani 1 1 d .
H5 H 0.0622 0.6384 1.2142 0.030 Uiso 1 1 calc R
C8 C 0.1273(2) 0.4373(3) 1.0357(3) 0.0395(9) Uani 1 1 d .
H8A H 0.0817 0.4307 0.9957 0.059 Uiso 1 1 calc R
H8B H 0.1459 0.3672 1.0527 0.059 Uiso 1 1 calc R
H8C H 0.1623 0.4751 1.0077 0.059 Uiso 1 1 calc R
O3 O 0.11807(13) 1.11580(16) 0.87624(14) 0.0233(5) Uani 1 1 d .
N1 N 0.10769(13) 0.90224(19) 0.91087(15) 0.0155(5) Uani 1 1 d .
C11 C 0.18510(16) 0.8750(2) 0.94012(19) 0.0177(6) Uani 1 1 d .
H11A H 0.1886 0.8348 0.9942 0.021 Uiso 1 1 calc R
H11B H 0.2121 0.9413 0.9538 0.021 Uiso 1 1 calc R
C10 C 0.05830(15) 0.8096(2) 0.91261(18) 0.0166(6) Uani 1 1 d .
H10A H 0.0706 0.7555 0.8726 0.020 Uiso 1 1 calc R
H10B H 0.0081 0.8324 0.8917 0.020 Uiso 1 1 calc R
C12 C 0.09389(16) 0.9452(2) 0.82214(18) 0.0196(6) Uani 1 1 d .
H12A H 0.0418 0.9603 0.8055 0.024 Uiso 1 1 calc R
H12B H 0.1070 0.8918 0.7821 0.024 Uiso 1 1 calc R
C13 C 0.13608(17) 1.0442(2) 0.81410(19) 0.0205(6) Uani 1 1 d .
H13A H 0.1884 1.0293 0.8251 0.025 Uiso 1 1 calc R
H13B H 0.1231 1.0740 0.7558 0.025 Uiso 1 1 calc R
C14 C 0.1595(2) 1.2105(3) 0.8809(2) 0.0305(7) Uani 1 1 d .
H14A H 0.2105 1.1941 0.9002 0.046 Uiso 1 1 calc R
H14B H 0.1429 1.2589 0.9216 0.046 Uiso 1 1 calc R
H14C H 0.1534 1.2433 0.8241 0.046 Uiso 1 1 calc R
C9 C 0.0653(2) 0.4330(3) 1.1627(2) 0.0335(8) Uani 1 1 d .
H9A H 0.0165 0.4311 1.1291 0.050 Uiso 1 1 calc R
H9B H 0.0639 0.4655 1.2185 0.050 Uiso 1 1 calc R
H9C H 0.0840 0.3612 1.1712 0.050 Uiso 1 1 calc R
O2 O 0.19470(12) 0.70910(17) 0.86951(14) 0.0253(5) Uani 1 1 d .
C15 C 0.22315(16) 0.8124(2) 0.8794(2) 0.0215(6) Uani 1 1 d .
H15A H 0.2168 0.8478 0.8229 0.026 Uiso 1 1 calc R
H15B H 0.2754 0.8092 0.9024 0.026 Uiso 1 1 calc R
C16 C 0.2302(2) 0.6490(3) 0.8132(2) 0.0327(8) Uani 1 1 d .
H16A H 0.2199 0.6792 0.7555 0.049 Uiso 1 1 calc R
H16B H 0.2128 0.5763 0.8116 0.049 Uiso 1 1 calc R
H16C H 0.2823 0.6500 0.8338 0.049 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'
I I -0.4742 1.8119 '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
O1 Zn1 O1 80.70(9) 5_577 .
O1 Zn1 N1 113.10(9) 5_577 .
O1 Zn1 N1 92.70(9) . .
O1 Zn1 O3 88.22(8) 5_577 .
O1 Zn1 O3 160.64(8) . .
N1 Zn1 O3 77.04(8) . .
O1 Zn1 I1 122.95(6) 5_577 .
O1 Zn1 I1 105.48(6) . .
N1 Zn1 I1 122.90(7) . .
O3 Zn1 I1 93.86(6) . .
C3 C2 C1 119.4(3) . .
C3 C2 C10 121.4(3) . .
C1 C2 C10 119.2(3) . .
C1 O1 Zn1 127.98(17) . 5_577
C1 O1 Zn1 120.78(17) . .
Zn1 O1 Zn1 99.30(9) 5_577 .
C4 C3 C2 122.5(3) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
O1 C1 C6 121.4(3) . .
O1 C1 C2 120.3(3) . .
C6 C1 C2 118.3(3) . .
C3 C4 C5 117.0(3) . .
C3 C4 C7 122.4(3) . .
C5 C4 C7 120.5(3) . .
C8 C7 C4 114.0(3) . .
C8 C7 C9 109.3(3) . .
C4 C7 C9 111.8(3) . .
C8 C7 H7 107.1 . .
C4 C7 H7 107.1 . .
C9 C7 H7 107.1 . .
C5 C6 C1 121.5(3) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
C6 C5 C4 121.4(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C13 O3 C14 112.6(2) . .
C13 O3 Zn1 110.03(16) . .
C14 O3 Zn1 128.53(19) . .
C12 N1 C11 112.5(2) . .
C12 N1 C10 107.2(2) . .
C11 N1 C10 112.7(2) . .
C12 N1 Zn1 105.26(17) . .
C11 N1 Zn1 109.19(17) . .
C10 N1 Zn1 109.67(17) . .
N1 C11 C15 117.8(2) . .
N1 C11 H11A 107.9 . .
C15 C11 H11A 107.9 . .
N1 C11 H11B 107.9 . .
C15 C11 H11B 107.9 . .
H11A C11 H11B 107.2 . .
N1 C10 C2 113.9(2) . .
N1 C10 H10A 108.8 . .
C2 C10 H10A 108.8 . .
N1 C10 H10B 108.8 . .
C2 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N1 C12 C13 112.1(2) . .
N1 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
N1 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
O3 C13 C12 106.6(2) . .
O3 C13 H13A 110.4 . .
C12 C13 H13A 110.4 . .
O3 C13 H13B 110.4 . .
C12 C13 H13B 110.4 . .
H13A C13 H13B 108.6 . .
O3 C14 H14A 109.5 . .
O3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 O2 C16 111.1(3) . .
O2 C15 C11 110.3(2) . .
O2 C15 H15A 109.6 . .
C11 C15 H15A 109.6 . .
O2 C15 H15B 109.6 . .
C11 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
O2 C16 H16A 109.5 . .
O2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.976(2) 5_577
Zn1 O1 2.069(2) .
Zn1 N1 2.100(2) .
Zn1 O3 2.363(2) .
Zn1 I1 2.5538(6) .
Zn1 Zn1 3.0829(7) 5_577
C2 C3 1.400(4) .
C2 C1 1.408(4) .
C2 C10 1.505(4) .
O1 C1 1.354(4) .
O1 Zn1 1.976(2) 5_577
C3 C4 1.394(4) .
C3 H3 0.9500 .
C1 C6 1.394(4) .
C4 C5 1.401(5) .
C4 C7 1.529(4) .
C7 C8 1.514(5) .
C7 C9 1.539(5) .
C7 H7 1.0000 .
C6 C5 1.383(4) .
C6 H6 0.9500 .
C5 H5 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O3 C13 1.424(4) .
O3 C14 1.431(4) .
N1 C12 1.489(4) .
N1 C11 1.493(4) .
N1 C10 1.505(4) .
C11 C15 1.518(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C12 C13 1.506(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O2 C15 1.419(4) .
O2 C16 1.424(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 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
C1 C2 C3 C4 0.6(4)
C10 C2 C3 C4 -177.2(3)
C3 C2 C1 O1 177.9(2)
C10 C2 C1 O1 -4.3(4)
C3 C2 C1 C6 -0.9(4)
C10 C2 C1 C6 176.9(3)
C2 C3 C4 C5 0.2(5)
C2 C3 C4 C7 -177.0(3)
C3 C4 C7 C8 -11.7(5)
C5 C4 C7 C8 171.2(3)
C3 C4 C7 C9 -136.3(3)
C5 C4 C7 C9 46.6(4)
O1 C1 C6 C5 -178.3(3)
C2 C1 C6 C5 0.4(4)
C1 C6 C5 C4 0.4(5)
C3 C4 C5 C6 -0.7(5)
C7 C4 C5 C6 176.5(3)
C12 N1 C11 C15 -47.0(3)
C10 N1 C11 C15 74.4(3)
C12 N1 C10 C2 -176.2(2)
C11 N1 C10 C2 59.4(3)
C3 C2 C10 N1 -117.3(3)
C1 C2 C10 N1 64.9(3)
C11 N1 C12 C13 -60.2(3)
C10 N1 C12 C13 175.3(2)
C14 O3 C13 C12 174.7(3)
N1 C12 C13 O3 -55.7(3)
C16 O2 C15 C11 -179.6(3)
N1 C11 C15 O2 -68.0(3)
