#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/44/2104472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104472
loop_
_publ_author_name
'Wang, Ruimin'
'Lehmann, Christian W.'
'Englert, Ulli'
_publ_section_title
;
 Weak interactions in chain polymers
 [M(μ-X)~2~L~2~]~{∞ ~} (M = Zn, Cd;
 X = Cl, Br; L = substituted pyridine) -- an electron
 density study
;
_journal_coeditor_code           SO5025
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              600
_journal_page_last               611
_journal_paper_doi               10.1107/S0108768109028626
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C10 H6 Cl6 N2 Zn'
_chemical_formula_sum            'C10 H6 Cl6 N2 Zn'
_chemical_formula_weight         432.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           117
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2ab'
_symmetry_space_group_name_H-M   'P -4 b 2'
_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            2
_cell_length_a                   13.7958(4)
_cell_length_b                   13.7958(4)
_cell_length_c                   3.6371(2)
_cell_measurement_reflns_used    7837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.58
_cell_measurement_theta_min      2.95
_cell_volume                     692.23(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            54172
_diffrn_reflns_theta_full        54.42
_diffrn_reflns_theta_max         54.42
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.914
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'J. De Meulenaer, H. Tompa, Acta Crystallogr. 19 (1965) 1014.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.385
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                3850
_reflns_number_total             4347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            so5025.cif
_cod_data_source_block           comp1iam
_cod_database_code               2104472
_cod_database_fobs_code          2104472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 1.0000 0.5000 0.5000 0.00882(2) Uani d S 1 . .
Cl Cl1 0.913154(9) 0.413154(9) 1.0000 0.00976(3) Uani d S 1 . .
Cl Cl2 0.608693(11) 0.629607(13) 0.75111(6) 0.01630(3) Uani d . 1 . .
N N1 0.88761(3) 0.61239(3) 0.5000 0.01034(8) Uani d S 1 . .
C C1 0.79635(4) 0.59074(5) 0.60068(18) 0.01091(8) Uani d . 1 . .
H H1 0.7804 0.5240 0.6711 0.014 Uiso calc R 1 . .
C C2 0.72398(5) 0.66115(5) 0.60688(18) 0.01124(8) Uani d . 1 . .
C C3 0.74396(4) 0.75604(4) 0.5000 0.01247(10) Uani d S 1 . .
H H3 0.6937 0.8063 0.5000 0.016 Uiso calc SR 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.00845(3) 0.00845(3) 0.00956(4) 0.00140(3) 0.000 0.000
Cl1 0.00974(4) 0.00974(4) 0.00980(5) -0.00107(4) -0.00090(5) 0.00090(5)
Cl2 0.00990(5) 0.02002(6) 0.01897(6) 0.00157(4) 0.00225(6) 0.00139(6)
N1 0.00961(12) 0.00961(12) 0.0118(2) 0.00165(15) -0.0001(2) -0.0001(2)
C1 0.00928(19) 0.0107(2) 0.01271(19) 0.00155(15) -0.00045(16) 0.00026(17)
C2 0.00935(19) 0.0136(2) 0.01079(18) 0.00216(15) -0.00019(16) 0.00015(17)
C3 0.01213(15) 0.01213(15) 0.0131(2) 0.0037(2) 0.0002(2) 0.0002(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn .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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn1 N1 . 2_765 180.0 ?
N1 Zn1 Cl1 . 2_765 90.0 ?
N1 Zn1 Cl1 . 2_764 90.0 ?
N1 Zn1 Cl1 2_765 2_764 90.0 ?
Cl1 Zn1 Cl1 2_765 2_764 94.050(7) ?
Cl1 Zn1 Cl1 2_765 . 85.951(7) ?
Cl1 Zn1 Cl1 2_764 . 180.0 ?
N1 Zn1 Cl1 . 1_554 90.0 ?
N1 Zn1 Cl1 2_765 1_554 90.0 ?
Zn1 Cl1 Zn1 1_556 . 94.049(7) ?
C1 N1 C1 . 8_666 119.34(7) ?
C1 N1 Zn1 . . 120.33(4) ?
C1 N1 Zn1 8_666 . 120.33(4) ?
N1 C1 C2 . . 121.36(6) ?
N1 C1 H1 . . 119.3 ?
C2 C1 H1 . . 119.3 ?
C1 C2 C3 . . 120.59(6) ?
C1 C2 Cl2 . . 119.23(5) ?
C3 C2 Cl2 . . 120.18(5) ?
C2 C3 C2 8_666 . 116.72(7) ?
C2 C3 H3 8_666 . 121.6 ?
C2 C3 H3 . . 121.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 . 2.1927(6) ?
Zn1 N1 2_765 2.1927(6) ?
Zn1 Cl1 2_765 2.48555(14) ?
Zn1 Cl1 2_764 2.48555(14) ?
Zn1 Cl1 . 2.48557(14) ?
Zn1 Cl1 1_554 2.48559(14) ?
Cl2 C2 . 1.7304(7) ?
N1 C1 . 1.3449(7) ?
N1 C1 8_666 1.3449(7) ?
C1 C2 . 1.3931(9) ?
C1 H1 . 0.9800 ?
C2 C3 . 1.3932(8) ?
C3 C2 8_666 1.3931(8) ?
C3 H3 . 0.9800 ?
