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#$Date: 2016-03-23 20:13:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179403 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/00/4330017.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_4330017
loop_
_publ_author_name
'Samit Majumder'
'Leena Mandal'
'Sasankasekhar Mohanta'
_publ_section_title
;
 Syntheses, Structures, and Steady State and Time Resolved Photophysical
 Properties of a Tetraiminodiphenol Macrocyclic Ligand and Its Dinuclear
 Zinc(II)/Cadmium(II) Complexes with Coordinating and Noncoordinating
 Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8739
_journal_page_last               8749
_journal_paper_doi               10.1021/ic300412u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C30 H38 Cl2 N4 O2 Zn2'
_chemical_formula_weight         688.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.016(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0033(7)
_cell_length_b                   12.2384(8)
_cell_length_c                   13.0030(9)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.34
_cell_volume                     1522.20(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10041
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.6638
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABAS(Sheldrick, 2008)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       SQUARE
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0326
_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)+(0.0100P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                2738
_reflns_number_total             3233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300412u_si_002_4.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4330017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C -0.1531(2) 0.0846(2) 0.10816(18) 0.0286(5) Uani 1 1 d .
C2 C -0.2643(3) 0.0261(2) 0.12904(19) 0.0317(5) Uani 1 1 d .
C3 C -0.3503(3) 0.0760(2) 0.1843(2) 0.0358(6) Uani 1 1 d .
H3 H -0.4222 0.0353 0.1974 0.043 Uiso 1 1 calc R
C4 C -0.3318(3) 0.1825(2) 0.2194(2) 0.0359(6) Uani 1 1 d .
C5 C -0.2227(3) 0.2394(2) 0.1997(2) 0.0353(6) Uani 1 1 d .
H5 H -0.2082 0.3115 0.2227 0.042 Uiso 1 1 calc R
C6 C -0.1330(3) 0.1936(2) 0.14679(19) 0.0304(5) Uani 1 1 d .
C7 C -0.4211(3) 0.2355(3) 0.2814(2) 0.0440(7) Uani 1 1 d .
H7A H -0.5007 0.1889 0.2780 0.053 Uiso 1 1 calc R
H7B H -0.4565 0.3046 0.2477 0.053 Uiso 1 1 calc R
C8 C -0.3403(3) 0.2555(3) 0.3986(2) 0.0465(7) Uani 1 1 d .
H8A H -0.3131 0.1868 0.4341 0.070 Uiso 1 1 calc R
H8B H -0.3984 0.2944 0.4333 0.070 Uiso 1 1 calc R
H8C H -0.2584 0.2981 0.4023 0.070 Uiso 1 1 calc R
C9 C -0.0219(3) 0.2644(2) 0.1368(2) 0.0335(5) Uani 1 1 d .
H9 H -0.0257 0.3362 0.1592 0.040 Uiso 1 1 calc R
C10 C 0.1839(3) 0.3276(2) 0.1080(2) 0.0373(6) Uani 1 1 d .
H10A H 0.2691 0.3087 0.1636 0.045 Uiso 1 1 calc R
H10B H 0.1485 0.3950 0.1296 0.045 Uiso 1 1 calc R
C11 C 0.2193(3) 0.3477(2) 0.0027(2) 0.0389(6) Uani 1 1 d .
C12 C 0.3136(3) 0.2577(2) -0.0181(2) 0.0436(7) Uani 1 1 d .
H12A H 0.3432 0.2781 -0.0801 0.052 Uiso 1 1 calc R
H12B H 0.3967 0.2536 0.0433 0.052 Uiso 1 1 calc R
C13 C 0.3051(4) 0.4538(3) 0.0169(3) 0.0588(9) Uani 1 1 d .
H13A H 0.3326 0.4674 -0.0467 0.088 Uiso 1 1 calc R
H13B H 0.3869 0.4466 0.0776 0.088 Uiso 1 1 calc R
H13C H 0.2493 0.5136 0.0288 0.088 Uiso 1 1 calc R
C14 C 0.0872(4) 0.3593(3) -0.0909(3) 0.0582(9) Uani 1 1 d .
H14A H 0.1115 0.3800 -0.1543 0.087 Uiso 1 1 calc R
H14B H 0.0283 0.4144 -0.0743 0.087 Uiso 1 1 calc R
H14C H 0.0382 0.2908 -0.1031 0.087 Uiso 1 1 calc R
C15 C 0.2974(3) 0.0871(2) -0.0982(2) 0.0361(6) Uani 1 1 d .
H15 H 0.3625 0.1198 -0.1268 0.043 Uiso 1 1 calc R
Cl1 Cl 0.28098(8) 0.02362(6) 0.20902(6) 0.04688(18) Uani 1 1 d .
N1 N 0.0808(2) 0.24110(16) 0.10128(16) 0.0311(4) Uani 1 1 d .
N2 N 0.2495(2) 0.14789(17) -0.03721(17) 0.0339(5) Uani 1 1 d .
O1 O -0.07316(18) 0.04038(14) 0.05518(14) 0.0335(4) Uani 1 1 d .
Zn1 Zn 0.12695(3) 0.08549(2) 0.05591(2) 0.02961(10) Uani 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'
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'
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
O1 C1 C2 121.7(2) . .
O1 C1 C6 121.8(2) . .
C2 C1 C6 116.5(2) . .
C3 C2 C1 120.6(2) . .
C3 C2 C15 115.4(2) . 3
C1 C2 C15 124.0(2) . 3
C4 C3 C2 122.4(2) . .
C3 C4 C5 117.0(2) . .
C3 C4 C7 122.7(2) . .
C5 C4 C7 120.3(2) . .
C4 C5 C6 123.0(2) . .
C5 C6 C1 120.4(2) . .
C5 C6 C9 115.2(2) . .
C1 C6 C9 124.4(2) . .
C4 C7 C8 112.3(2) . .
N1 C9 C6 128.4(2) . .
N1 C10 C11 113.9(2) . .
C14 C11 C12 111.4(2) . .
C14 C11 C10 110.9(2) . .
C12 C11 C10 111.1(2) . .
C14 C11 C13 110.0(3) . .
C12 C11 C13 106.2(2) . .
C10 C11 C13 107.1(2) . .
N2 C12 C11 115.2(2) . .
N2 C15 C2 129.0(2) . 3
C9 N1 C10 116.4(2) . .
C9 N1 Zn1 125.10(18) . .
C10 N1 Zn1 117.87(16) . .
C15 N2 C12 114.2(2) . .
C15 N2 Zn1 122.24(18) . .
C12 N2 Zn1 122.05(16) . .
C1 O1 Zn1 126.68(15) . 3
C1 O1 Zn1 128.48(15) . .
Zn1 O1 Zn1 104.74(7) 3 .
O1 Zn1 O1 75.26(7) 3 .
O1 Zn1 N1 147.39(8) 3 .
O1 Zn1 N1 87.19(7) . .
O1 Zn1 N2 86.83(7) 3 .
O1 Zn1 N2 144.95(8) . .
N1 Zn1 N2 92.63(8) . .
O1 Zn1 Cl1 109.62(6) 3 .
O1 Zn1 Cl1 108.84(6) . .
N1 Zn1 Cl1 101.95(6) . .
N2 Zn1 Cl1 105.47(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.315(3) .
C1 C2 1.414(3) .
C1 C6 1.418(3) .
C2 C3 1.411(3) .
C2 C15 1.453(4) 3
C3 C4 1.376(4) .
C4 C5 1.380(4) .
C4 C7 1.514(4) .
C5 C6 1.398(3) .
C6 C9 1.445(4) .
C7 C8 1.522(4) .
C9 N1 1.276(3) .
C10 N1 1.463(3) .
C10 C11 1.531(4) .
C11 C14 1.519(4) .
C11 C12 1.525(4) .
C11 C13 1.538(4) .
C12 N2 1.479(3) .
C15 N2 1.279(3) .
C15 C2 1.453(4) 3
Cl1 Zn1 2.2618(7) .
N1 Zn1 2.085(2) .
N2 Zn1 2.102(2) .
O1 Zn1 2.0723(16) 3
O1 Zn1 2.0739(17) .
Zn1 O1 2.0723(16) 3
