#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:46:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028306.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_7028306
loop_
_publ_author_name
'Cosham, Samuel D.'
'Hill, Michael S.'
'Johnson, Andrew L.'
'Molloy, Kieran C.'
_publ_section_title
;
 New organo- and amidozinc derivatives of primary amines.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              859
_journal_page_last               864
_journal_paper_doi               10.1039/c3dt52602j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C16 H48 N8 Si2 Zn2'
_chemical_formula_weight         539.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.8530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9730(2)
_cell_length_b                   18.1740(4)
_cell_length_c                   9.3130(2)
_cell_measurement_reflns_used    24560
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.82
_cell_volume                     1333.39(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP 3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa CCD Diffractometer'
_diffrn_measurement_method       'omega and phi 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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24560
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+0.6853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                2605
_reflns_number_total             3061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52602j.txt
_cod_data_source_block           k11alj28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7028306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.56567(3) 0.062821(11) 0.08918(2) 0.02071(8) Uani 1 1 d .
Si1 Si 0.75823(6) -0.09176(3) 0.07202(5) 0.02006(12) Uani 1 1 d .
N1 N 0.6774(2) -0.01508(8) -0.01870(17) 0.0199(3) Uani 1 1 d .
N3 N 0.8700(2) -0.14394(9) -0.03378(18) 0.0259(3) Uani 1 1 d .
N2 N 0.56806(19) -0.13700(8) 0.10024(16) 0.0219(3) Uani 1 1 d .
N4 N 0.8759(2) -0.07538(9) 0.23861(18) 0.0265(4) Uani 1 1 d .
C21 C 0.4930(3) -0.11976(11) 0.2310(2) 0.0282(4) Uani 1 1 d .
H21A H 0.3699 -0.1271 0.2107 0.042 Uiso 1 1 calc R
H21B H 0.5173 -0.0684 0.2590 0.042 Uiso 1 1 calc R
H21C H 0.5418 -0.1522 0.3106 0.042 Uiso 1 1 calc R
C42 C 0.9926(2) -0.01354(11) 0.2635(2) 0.0295(4) Uani 1 1 d .
H42A H 0.9742 0.0125 0.3519 0.044 Uiso 1 1 calc R
H42B H 0.9724 0.0201 0.1805 0.044 Uiso 1 1 calc R
H42C H 1.1097 -0.0316 0.2750 0.044 Uiso 1 1 calc R
C1 C 0.6495(2) 0.12036(11) 0.2672(2) 0.0274(4) Uani 1 1 d .
H1A H 0.7723 0.1298 0.2699 0.033 Uiso 1 1 calc R
H1B H 0.5912 0.1686 0.2602 0.033 Uiso 1 1 calc R
C22 C 0.5472(3) -0.21551(11) 0.0661(2) 0.0308(4) Uani 1 1 d .
H22A H 0.6073 -0.2446 0.1466 0.046 Uiso 1 1 calc R
H22B H 0.5941 -0.2263 -0.0229 0.046 Uiso 1 1 calc R
H22C H 0.4263 -0.2281 0.0517 0.046 Uiso 1 1 calc R
C2 C 0.6238(3) 0.08372(14) 0.4100(2) 0.0405(5) Uani 1 1 d .
H2A H 0.5024 0.0753 0.4100 0.061 Uiso 1 1 calc R
H2B H 0.6684 0.1158 0.4915 0.061 Uiso 1 1 calc R
H2C H 0.6840 0.0366 0.4199 0.061 Uiso 1 1 calc R
C31 C 0.8140(3) -0.15760(12) -0.1881(2) 0.0348(5) Uani 1 1 d .
H31A H 0.9082 -0.1485 -0.2420 0.052 Uiso 1 1 calc R
H31B H 0.7194 -0.1247 -0.2238 0.052 Uiso 1 1 calc R
H31C H 0.7767 -0.2088 -0.2021 0.052 Uiso 1 1 calc R
C32 C 1.0110(3) -0.19133(13) 0.0247(3) 0.0422(6) Uani 1 1 d .
H32A H 0.9731 -0.2427 0.0203 0.063 Uiso 1 1 calc R
H32B H 1.0515 -0.1778 0.1260 0.063 Uiso 1 1 calc R
H32C H 1.1033 -0.1855 -0.0327 0.063 Uiso 1 1 calc R
C41 C 0.8998(3) -0.12869(13) 0.3560(3) 0.0408(5) Uani 1 1 d .
H41A H 1.0195 -0.1433 0.3756 0.061 Uiso 1 1 calc R
H41B H 0.8293 -0.1721 0.3280 0.061 Uiso 1 1 calc R
H41C H 0.8669 -0.1067 0.4436 0.061 Uiso 1 1 calc R
H1N H 0.728(3) 0.0012(12) -0.072(2) 0.026(6) Uiso 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'
Zn Zn 0.2839 1.4301 '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'
Si Si 0.0817 0.0704 '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
C1 Zn1 N1 131.76(7) . .
C1 Zn1 N1 130.10(7) . 3_655
N1 Zn1 N1 90.65(6) . 3_655
C1 Zn1 N2 112.40(7) . 3_655
N1 Zn1 N2 102.31(6) . 3_655
N1 Zn1 N2 73.48(6) 3_655 3_655
N1 Si1 N4 114.84(8) . .
N1 Si1 N3 110.97(8) . .
N4 Si1 N3 110.90(8) . .
N1 Si1 N2 100.69(8) . .
N4 Si1 N2 107.90(8) . .
N3 Si1 N2 111.07(8) . .
N1 Si1 Zn1 48.73(5) . 3_655
N4 Si1 Zn1 140.99(6) . 3_655
N3 Si1 Zn1 108.10(6) . 3_655
N2 Si1 Zn1 55.63(5) . 3_655
Si1 N1 Zn1 119.24(9) . .
Si1 N1 Zn1 94.37(7) . 3_655
Zn1 N1 Zn1 89.35(6) . 3_655
Si1 N1 H1N 116.9(17) . .
Zn1 N1 H1N 112.1(17) . .
Zn1 N1 H1N 121.0(17) 3_655 .
C32 N3 C31 111.72(17) . .
C32 N3 Si1 123.57(15) . .
C31 N3 Si1 123.61(13) . .
C22 N2 C21 109.87(15) . .
C22 N2 Si1 119.25(12) . .
C21 N2 Si1 119.22(12) . .
C22 N2 Zn1 111.94(12) . 3_655
C21 N2 Zn1 107.76(11) . 3_655
Si1 N2 Zn1 85.54(6) . 3_655
C41 N4 C42 112.89(16) . .
C41 N4 Si1 123.85(14) . .
C42 N4 Si1 121.81(13) . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N4 C42 H42A 109.5 . .
N4 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N4 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C2 C1 Zn1 115.05(14) . .
C2 C1 H1A 108.5 . .
Zn1 C1 H1A 108.5 . .
C2 C1 H1B 108.5 . .
Zn1 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
N2 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N3 C31 H31A 109.5 . .
N3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N3 C32 H32A 109.5 . .
N3 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N3 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N4 C41 H41A 109.5 . .
N4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C1 1.9867(19) .
Zn1 N1 2.0208(15) .
Zn1 N1 2.1327(16) 3_655
Zn1 N2 2.3425(15) 3_655
Si1 N1 1.7039(16) .
Si1 N4 1.7111(17) .
Si1 N3 1.7129(16) .
Si1 N2 1.7795(15) .
Si1 Zn1 2.8295(5) 3_655
N1 Zn1 2.1327(16) 3_655
N1 H1N 0.74(2) .
N3 C32 1.454(3) .
N3 C31 1.459(3) .
N2 C22 1.466(2) .
N2 C21 1.471(2) .
N2 Zn1 2.3425(15) 3_655
N4 C41 1.451(3) .
N4 C42 1.454(2) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C1 C2 1.529(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
