#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:09:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179882 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/78/7017861.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_7017861
loop_
_publ_author_name
'You, Zhong-Lu'
'Zhang, Mei'
'Xian, Dong-Mei'
_publ_section_title
;
 The unprecedented preparation of dinuclear zinc(ii) complexes from
 4-halido-2-[(3-cyclohexylaminopropylimino)methyl]phenol.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2515
_journal_page_last               2524
_journal_paper_doi               10.1039/c1dt11566a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C34 H32 Br4 N4 O4 Zn2'
_chemical_formula_weight         1011.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.62(3)
_cell_angle_beta                 95.51(3)
_cell_angle_gamma                104.03(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0080(14)
_cell_length_b                   10.081(2)
_cell_length_c                   13.095(3)
_cell_measurement_reflns_used    1075
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.4
_cell_volume                     872.5(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SMART 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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7290
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    5.999
_exptl_absorpt_correction_T_max  0.4115
_exptl_absorpt_correction_T_min  0.3800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²+1.0028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                2330
_reflns_number_total             3819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11566a.txt
_cod_data_source_block           5
_cod_original_cell_volume        872.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zn1 Zn 0.28276(12) 0.96857(9) 0.43437(7) 0.0297(3) Uani 1 1 d .
Br1 Br 0.20067(16) 0.75988(14) 0.95432(8) 0.0751(4) Uani 1 1 d .
Br2 Br 0.37908(17) 1.49885(12) 0.11368(8) 0.0693(4) Uani 1 1 d .
O1 O 0.4366(7) 1.0270(5) 0.5925(4) 0.0329(12) Uani 1 1 d .
O2 O 0.2405(7) 1.1574(5) 0.4451(4) 0.0362(13) Uani 1 1 d .
N1 N 0.1116(9) 0.7888(7) 0.4688(5) 0.0335(15) Uani 1 1 d D
N2 N 0.1327(9) 0.9195(7) 0.2769(5) 0.0366(16) Uani 1 1 d .
C1 C 0.2702(10) 0.8283(8) 0.6556(6) 0.0318(18) Uani 1 1 d .
C2 C 0.3718(11) 0.9705(9) 0.6740(6) 0.0352(19) Uani 1 1 d .
C3 C 0.4089(11) 1.0505(9) 0.7759(6) 0.0365(19) Uani 1 1 d .
H3 H 0.4680 1.1462 0.7881 0.044 Uiso 1 1 calc R
C4 C 0.3580(12) 0.9885(10) 0.8606(7) 0.046(2) Uani 1 1 d .
H4 H 0.3864 1.0421 0.9288 0.055 Uiso 1 1 calc R
C5 C 0.2659(12) 0.8478(10) 0.8416(6) 0.043(2) Uani 1 1 d .
C6 C 0.2185(11) 0.7710(9) 0.7410(6) 0.042(2) Uani 1 1 d .
H6 H 0.1491 0.6771 0.7291 0.050 Uiso 1 1 calc R
C7 C 0.2292(12) 0.7393(9) 0.5465(6) 0.043(2) Uani 1 1 d .
H7A H 0.3550 0.7357 0.5227 0.052 Uiso 1 1 calc R
H7B H 0.1585 0.6447 0.5489 0.052 Uiso 1 1 calc R
C8 C 0.0113(13) 0.6684(9) 0.3805(6) 0.046(2) Uani 1 1 d .
H8A H -0.0785 0.5991 0.4083 0.056 Uiso 1 1 calc R
H8B H 0.1115 0.6260 0.3534 0.056 Uiso 1 1 calc R
C9 C -0.1035(12) 0.7017(10) 0.2913(7) 0.051(2) Uani 1 1 d .
H9A H -0.1878 0.7587 0.3192 0.061 Uiso 1 1 calc R
H9B H -0.1894 0.6151 0.2482 0.061 Uiso 1 1 calc R
C10 C 0.0259(14) 0.7786(9) 0.2222(7) 0.050(2) Uani 1 1 d .
H10A H 0.1205 0.7270 0.2001 0.060 Uiso 1 1 calc R
H10B H -0.0572 0.7825 0.1597 0.060 Uiso 1 1 calc R
C11 C 0.1455(11) 1.0154(9) 0.2236(6) 0.039(2) Uani 1 1 d .
H11 H 0.0922 0.9863 0.1528 0.047 Uiso 1 1 calc R
C12 C 0.2339(10) 1.1633(8) 0.2620(6) 0.0323(18) Uani 1 1 d .
C13 C 0.2695(10) 1.2281(9) 0.3714(6) 0.0349(19) Uani 1 1 d .
C14 C 0.3364(12) 1.3734(9) 0.3975(7) 0.043(2) Uani 1 1 d .
H14 H 0.3588 1.4183 0.4680 0.051 Uiso 1 1 calc R
C15 C 0.3713(12) 1.4546(9) 0.3221(7) 0.045(2) Uani 1 1 d .
H15 H 0.4156 1.5517 0.3420 0.054 Uiso 1 1 calc R
C16 C 0.3390(12) 1.3886(9) 0.2179(7) 0.041(2) Uani 1 1 d .
C17 C 0.2690(12) 1.2458(10) 0.1863(7) 0.043(2) Uani 1 1 d .
H17 H 0.2448 1.2037 0.1152 0.052 Uiso 1 1 calc R
H1 H 0.010(9) 0.813(10) 0.498(7) 0.080 Uiso 1 1 d 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'
Br Br -0.2901 2.4595 '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'
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
O2 Zn1 O1 110.0(2) . 2_676
O2 Zn1 N1 131.1(2) . .
O1 Zn1 N1 118.1(2) 2_676 .
O2 Zn1 N2 87.0(2) . .
O1 Zn1 N2 100.4(2) 2_676 .
N1 Zn1 N2 92.8(2) . .
O2 Zn1 O1 90.8(2) . .
O1 Zn1 O1 79.5(2) 2_676 .
N1 Zn1 O1 89.3(2) . .
N2 Zn1 O1 177.6(2) . .
C2 O1 Zn1 117.6(4) . 2_676
C2 O1 Zn1 125.0(5) . .
Zn1 O1 Zn1 100.5(2) 2_676 .
C13 O2 Zn1 123.1(5) . .
C7 N1 C8 108.8(6) . .
C7 N1 Zn1 110.2(5) . .
C8 N1 Zn1 118.5(5) . .
C7 N1 H1 109(6) . .
C8 N1 H1 104(6) . .
Zn1 N1 H1 106(6) . .
C11 N2 C10 116.6(7) . .
C11 N2 Zn1 120.1(6) . .
C10 N2 Zn1 123.1(5) . .
C6 C1 C2 118.5(8) . .
C6 C1 C7 121.2(7) . .
C2 C1 C7 120.2(7) . .
O1 C2 C3 121.2(7) . .
O1 C2 C1 119.7(7) . .
C3 C2 C1 119.1(7) . .
C2 C3 C4 120.8(8) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 119.3(8) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C6 C5 C4 120.0(8) . .
C6 C5 Br1 119.7(7) . .
C4 C5 Br1 120.3(7) . .
C5 C6 C1 122.3(8) . .
C5 C6 H6 118.9 . .
C1 C6 H6 118.9 . .
N1 C7 C1 114.5(7) . .
N1 C7 H7A 108.6 . .
C1 C7 H7A 108.6 . .
N1 C7 H7B 108.6 . .
C1 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
N1 C8 C9 116.0(7) . .
N1 C8 H8A 108.3 . .
C9 C8 H8A 108.3 . .
N1 C8 H8B 108.3 . .
C9 C8 H8B 108.3 . .
H8A C8 H8B 107.4 . .
C8 C9 C10 113.9(7) . .
C8 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
C8 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
N2 C10 C9 111.7(7) . .
N2 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
N2 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 107.9 . .
N2 C11 C12 126.8(7) . .
N2 C11 H11 116.6 . .
C12 C11 H11 116.6 . .
C17 C12 C13 120.2(8) . .
C17 C12 C11 117.0(7) . .
C13 C12 C11 122.5(7) . .
O2 C13 C14 120.1(8) . .
O2 C13 C12 123.1(7) . .
C14 C13 C12 116.8(7) . .
C13 C14 C15 122.7(8) . .
C13 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C16 C15 C14 118.9(8) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C17 C16 C15 121.6(7) . .
C17 C16 Br2 119.0(7) . .
C15 C16 Br2 119.2(7) . .
C16 C17 C12 119.8(8) . .
C16 C17 H17 120.1 . .
C12 C17 H17 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.978(5) .
Zn1 O1 2.022(5) 2_676
Zn1 N1 2.068(6) .
Zn1 N2 2.135(6) .
Zn1 O1 2.147(5) .
Br1 C5 1.895(8) .
Br2 C16 1.912(7) .
O1 C2 1.365(8) .
O1 Zn1 2.022(5) 2_676
O2 C13 1.304(8) .
N1 C7 1.479(9) .
N1 C8 1.489(10) .
N1 H1 0.901(10) .
N2 C11 1.284(9) .
N2 C10 1.448(10) .
C1 C6 1.389(10) .
C1 C2 1.401(11) .
C1 C7 1.500(11) .
C2 C3 1.391(10) .
C3 C4 1.404(11) .
C3 H3 0.9300 .
C4 C5 1.373(12) .
C4 H4 0.9300 .
C5 C6 1.364(11) .
C6 H6 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.489(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.523(11) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.441(11) .
C11 H11 0.9300 .
C12 C17 1.409(10) .
C12 C13 1.432(11) .
C13 C14 1.391(11) .
C14 C15 1.398(11) .
C14 H14 0.9300 .
C15 C16 1.374(12) .
C15 H15 0.9300 .
C16 C17 1.372(12) .
C17 H17 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.901(10) 2.039(18) 2.935(8) 173(9) 2_576
