#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100975.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_1100975
loop_
_publ_author_name
'Ruili Sang'
'Li Xu'
_publ_section_title
;

A Series of Single, Double, and Triple Me2biim-Bridged Dinuclear,

Trinuclear, and Polymeric Complexes: Syntheses, Crystal Structures, and

Luminescent Properties

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3731
_journal_page_last               3737
_journal_paper_doi               10.1021/ic048280x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C16 H20 Cl4 N8 Zn2'
_chemical_formula_weight         596.94
_chemical_name_common            '[Zn2Cl4(Me2biim)2]'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.747(3)
_cell_length_b                   13.566(4)
_cell_length_c                   14.367(4)
_cell_measurement_reflns_used    4804
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0043
_cell_volume                     2289.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16589
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0414
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                2479
_reflns_number_total             2628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048280xsi20041208_095610_2.cif
_cod_data_source_block           '[Zn2Cl4(Me2biim)2](2)'
_cod_database_code               1100975
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.70612(3) 0.14367(3) 0.26112(3) 0.01592(17) Uani 1 1 d . . .
Cl1 Cl 0.81157(7) 0.22266(6) 0.15533(6) 0.0291(2) Uani 1 1 d . . .
Cl2 Cl 0.79637(6) 0.06033(6) 0.37429(6) 0.0263(2) Uani 1 1 d . . .
N1 N 0.6069(2) 0.24222(19) 0.32896(17) 0.0167(5) Uani 1 1 d . . .
N2 N 0.4852(2) 0.35913(19) 0.3655(2) 0.0194(6) Uani 1 1 d . . .
N3 N 0.61317(19) 0.04948(18) 0.18255(18) 0.0165(5) Uani 1 1 d . . .
N4 N 0.5085(2) -0.07612(19) 0.13540(17) 0.0170(5) Uani 1 1 d . . .
C1 C 0.5232(2) 0.2996(2) 0.29783(19) 0.0156(6) Uani 1 1 d . . .
C2 C 0.6225(2) 0.2674(2) 0.4209(2) 0.0180(6) Uani 1 1 d . . .
H2A H 0.6759 0.2393 0.4607 0.022 Uiso 1 1 calc R . .
C3 C 0.5476(3) 0.3396(2) 0.4444(2) 0.0197(6) Uani 1 1 d . . .
H3A H 0.5400 0.3698 0.5021 0.024 Uiso 1 1 calc R . .
C4 C 0.3974(3) 0.4348(3) 0.3571(3) 0.0317(8) Uani 1 1 d . . .
H4A H 0.3669 0.4343 0.2951 0.047 Uiso 1 1 calc R . .
H4B H 0.4300 0.4983 0.3699 0.047 Uiso 1 1 calc R . .
H4C H 0.3375 0.4217 0.4009 0.047 Uiso 1 1 calc R . .
C5 C 0.5302(2) -0.0129(2) 0.20517(19) 0.0162(6) Uani 1 1 d . . .
C6 C 0.5819(3) -0.0537(2) 0.0642(2) 0.0202(6) Uani 1 1 d . . .
H6A H 0.5873 -0.0856 0.0070 0.024 Uiso 1 1 calc R . .
C7 C 0.6453(2) 0.0244(2) 0.09347(19) 0.0178(6) Uani 1 1 d . . .
H7A H 0.7014 0.0559 0.0588 0.021 Uiso 1 1 calc R . .
C8 C 0.4213(3) -0.1534(2) 0.1342(2) 0.0259(7) Uani 1 1 d . . .
H8A H 0.3817 -0.1539 0.1926 0.039 Uiso 1 1 calc R . .
H8B H 0.4569 -0.2162 0.1243 0.039 Uiso 1 1 calc R . .
H8C H 0.3683 -0.1406 0.0848 0.039 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N1 Zn N3 112.02(10) . . ?
N1 Zn Cl1 109.27(8) . . ?
N3 Zn Cl1 102.85(8) . . ?
N1 Zn Cl2 104.81(7) . . ?
N3 Zn Cl2 109.90(8) . . ?
Cl1 Zn Cl2 118.17(4) . . ?
C1 N1 C2 106.0(2) . . ?
C1 N1 Zn 130.5(2) . . ?
C2 N1 Zn 123.32(19) . . ?
C1 N2 C3 107.7(3) . . ?
C1 N2 C4 126.8(3) . . ?
C3 N2 C4 125.4(3) . . ?
C5 N3 C7 105.7(2) . . ?
C5 N3 Zn 131.3(2) . . ?
C7 N3 Zn 121.77(19) . . ?
C5 N4 C6 107.2(2) . . ?
C5 N4 C8 126.7(2) . . ?
C6 N4 C8 126.1(3) . . ?
N1 C1 N2 110.8(2) . . ?
N1 C1 C1 125.7(3) . 3_655 ?
N2 C1 C1 123.5(3) . 3_655 ?
C3 C2 N1 109.3(3) . . ?
C2 C3 N2 106.2(3) . . ?
N3 C5 N4 111.3(2) . . ?
N3 C5 C5 124.6(2) . 3_655 ?
N4 C5 C5 124.2(2) . 3_655 ?
C7 C6 N4 106.6(3) . . ?
C6 C7 N3 109.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N1 2.024(2) . ?
Zn N3 2.025(3) . ?
Zn Cl1 2.2344(9) . ?
Zn Cl2 2.2463(9) . ?
N1 C1 1.332(4) . ?
N1 C2 1.376(4) . ?
N2 C1 1.340(4) . ?
N2 C3 1.375(4) . ?
N2 C4 1.460(4) . ?
N3 C5 1.330(4) . ?
N3 C7 1.377(4) . ?
N4 C5 1.344(4) . ?
N4 C6 1.373(4) . ?
N4 C8 1.465(4) . ?
C1 C1 1.478(5) 3_655 ?
C2 C3 1.360(4) . ?
C5 C5 1.471(5) 3_655 ?
C6 C7 1.361(4) . ?
