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#$Date: 2016-03-21 19:09:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178837 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/91/4109162.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_4109162
loop_
_publ_author_name
'Janusz Lewiński'
'Maciej Dranka'
'Wojciech Bury'
'Witold Śliwiński'
'Iwona Justyniak'
'Janusz Lipkowski'
_publ_contact_author
;
   Dr. Janusz Lewiński,
   Department of Chemistry
   Warsaw University of Technology
   Noakowskiego 3,
   PL-00-664 Warszawa
   Poland
;
_publ_contact_author_email       lewin@ch.pw.edu.pl
_publ_contact_author_fax         '048 22 2347279'
_publ_contact_author_phone       '048 22 2347315'
_publ_section_title
;
 From Discrete Linear ZntBu2 Molecules to 1D Coordination Polymers and 2D
 Fabrics
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3096
_journal_page_last               3098
_journal_paper_doi               10.1021/ja067229k
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C8 H18 Zn'
_chemical_formula_weight         179.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3370(3)
_cell_length_b                   9.5680(2)
_cell_length_c                   9.7300(2)
_cell_measurement_temperature    100(2)
_cell_volume                     962.34(4)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  363 frames, ω rotation 1.0° per frame (20s per frame)
   53 frames, ω rotation 1.0° per frame (20s per frame)
   32 frames, ω rotation 1.0° per frame (20s per frame)
   74 frames, ω rotation 1.0° per frame (20s per frame)
   57 frames, ω rotation 1.0° per frame (20s per frame)
;
_diffrn_measurement_device       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector 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  0.0113
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1253
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0259
_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)+(0.0387P)²+0.6190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                610
_reflns_number_total             713
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja067229ksi20061013_040104.cif
_cod_data_source_block           shelxl
_cod_database_code               4109162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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
C1 C 0.5378(3) 0.2500 0.8292(4) 0.0196(9) Uani 1 2 d S
C2 C 0.6092(3) 0.1206(3) 0.8796(3) 0.0277(6) Uani 1 1 d .
H2A H 0.6113 0.1216 0.9782 0.033 Uiso 1 1 d R
H2B H 0.6960 0.1198 0.8446 0.033 Uiso 1 1 d R
H2C H 0.5644 0.0385 0.8487 0.033 Uiso 1 1 d R
C3 C 0.4010(4) 0.2500 0.8914(4) 0.0312(10) Uani 1 2 d S
H3A H 0.4080 0.2500 0.9898 0.037 Uiso 1 2 d SR
H3B H 0.3550 0.1681 0.8621 0.037 Uiso 1 1 d R
C4 C 0.5354(3) 0.2500 0.4225(4) 0.0227(9) Uani 1 2 d S
C5 C 0.6081(2) 0.1208(3) 0.3718(3) 0.0256(6) Uani 1 1 d .
H5A H 0.6100 0.1204 0.2731 0.031 Uiso 1 1 d R
H5B H 0.5647 0.0385 0.4041 0.031 Uiso 1 1 d R
H5C H 0.6951 0.1222 0.4065 0.031 Uiso 1 1 d R
C6 C 0.3986(4) 0.2500 0.3651(4) 0.0326(10) Uani 1 2 d S
H6A H 0.4023 0.2500 0.2665 0.039 Uiso 1 2 d SR
H6B H 0.3536 0.3319 0.3960 0.039 Uiso 1 1 d R
Zn1 Zn 0.53229(3) 0.2500 0.62601(4) 0.0207(2) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.023(2) 0.023(2) 0.0129(19) 0.000 0.0012(13) 0.000
C2 0.0374(15) 0.0218(14) 0.0239(14) -0.0003(14) -0.0082(13) -0.0003(12)
C3 0.028(2) 0.047(3) 0.019(2) 0.000 0.0054(18) 0.000
C4 0.022(2) 0.025(2) 0.022(2) 0.000 0.0010(14) 0.000
C5 0.0324(14) 0.0220(14) 0.0225(13) -0.0043(13) -0.0033(12) -0.0019(11)
C6 0.024(2) 0.050(3) 0.024(2) 0.000 0.0040(18) 0.000
Zn1 0.0275(3) 0.0194(3) 0.0152(3) 0.000 0.00001(18) 0.000
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'
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
C2 C1 C2 108.8(3) 8_565 .
C2 C1 C3 108.6(2) 8_565 .
C2 C1 C3 108.6(2) . .
C2 C1 Zn1 109.65(19) 8_565 .
C2 C1 Zn1 109.65(19) . .
C3 C1 Zn1 111.5(3) . .
C1 C2 H2A 109.0 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.3 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 108.8 . .
C1 C3 H3B 109.8 . .
H3A C3 H3B 109.5 . .
C6 C4 C5 109.8(2) . 8_565
C6 C4 C5 109.8(2) . .
C5 C4 C5 107.9(3) 8_565 .
C6 C4 Zn1 110.6(3) . .
C5 C4 Zn1 109.3(2) 8_565 .
C5 C4 Zn1 109.3(2) . .
C4 C5 H5A 109.7 . .
C4 C5 H5B 109.1 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.6 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.2 . .
C4 C6 H6B 109.6 . .
H6A C6 H6B 109.5 . .
C1 Zn1 C4 177.41(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.523(3) 8_565
C1 C2 1.523(3) .
C1 C3 1.539(6) .
C1 Zn1 1.977(4) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C4 C6 1.521(6) .
C4 C5 1.528(3) 8_565
C4 C5 1.528(3) .
C4 Zn1 1.980(4) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
