#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:38:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179387 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/84/4328443.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_4328443
loop_
_publ_author_name
'Nabanita Kundu'
'Sk Md Towsif Abtab'
'Sanchita Kundu'
'Akira Endo'
'Simon J. Teat'
'Muktimoy Chaudhury'
_publ_section_title
;
 Triple-Stranded Helicates of Zinc(II) and Cadmium(II) Involving a New
 Redox-Active Multiring Nitrogenous Heterocyclic Ligand: Synthesis,
 Structure, and Electrochemical and Photophysical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2652
_journal_page_last               2661
_journal_paper_doi               10.1021/ic202595p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C26 H18 F6 N6 O6 S2'
_chemical_formula_weight         688.58
_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                 98.553(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3667(8)
_cell_length_b                   17.057(3)
_cell_length_c                   15.106(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1367.4(4)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'BRUKER APEX II'
_computing_molecular_graphics    'MERCURY 2.2, PLATON-97'
_computing_publication_material  'MERCURY 2.2, PLATON-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       OMEGA-SCAN
_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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15115
_diffrn_reflns_theta_full        33.69
_diffrn_reflns_theta_max         33.69
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.9253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       needle
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.2158
_refine_ls_R_factor_gt           0.0909
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2752
_reflns_number_gt                2124
_reflns_number_total             5056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202595p_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan ' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4328443
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
N4 N 0.1298(6) 0.46090(16) 0.40119(17) 0.0249(7) Uani 1 1 d .
C11 C 0.6289(7) 0.67967(18) 0.4450(2) 0.0285(8) Uani 1 1 d .
H11A H 0.7616 0.7132 0.4384 0.034 Uiso 1 1 calc R
C10 C 0.4777(7) 0.69511(19) 0.5134(2) 0.0286(8) Uani 1 1 d .
H10A H 0.5063 0.7398 0.5486 0.034 Uiso 1 1 calc R
C8 C 0.2479(7) 0.57572(19) 0.4720(2) 0.0240(7) Uani 1 1 d .
C7 C 0.0900(6) 0.50941(17) 0.4696(2) 0.0237(8) Uani 1 1 d .
C6 C 0.3073(7) 0.49434(18) 0.3604(2) 0.0245(8) Uani 1 1 d .
C9 C 0.2901(7) 0.64365(18) 0.5269(2) 0.0266(8) Uani 1 1 d .
H9A H 0.1916 0.6531 0.5714 0.032 Uiso 1 1 calc R
C12 C 0.5826(7) 0.61657(19) 0.3891(2) 0.0269(8) Uani 1 1 d .
H12A H 0.6774 0.6085 0.3432 0.032 Uiso 1 1 calc R
C2 C 0.5646(8) 0.3567(2) 0.1574(3) 0.0363(10) Uani 1 1 d .
H2A H 0.6215 0.3238 0.1156 0.044 Uiso 1 1 calc R
C1 C 0.4099(8) 0.3290(2) 0.2157(2) 0.0334(9) Uani 1 1 d .
H1A H 0.3576 0.2770 0.2127 0.040 Uiso 1 1 calc R
C4 C 0.5549(8) 0.4850(2) 0.2267(2) 0.0333(9) Uani 1 1 d .
H4A H 0.6027 0.5375 0.2293 0.040 Uiso 1 1 calc R
C3 C 0.6328(8) 0.4355(2) 0.1632(3) 0.0382(10) Uani 1 1 d .
H3A H 0.7333 0.4555 0.1235 0.046 Uiso 1 1 calc R
N1 N 0.3347(6) 0.37767(16) 0.27697(18) 0.0270(7) Uani 1 1 d .
H5A H 0.2375 0.3589 0.3121 0.032 Uiso 1 1 calc R
N5 N 0.3903(5) 0.56444(15) 0.40216(17) 0.0226(6) Uani 1 1 d .
C5 C 0.4031(7) 0.45507(19) 0.2870(2) 0.0268(8) Uani 1 1 d .
S1 S 0.08351(18) 0.67975(5) 0.18271(6) 0.0280(3) Uani 1 1 d .
O1 O 0.3545(5) 0.67953(14) 0.18867(18) 0.0380(7) Uani 1 1 d .
O2 O -0.0344(5) 0.75586(14) 0.16339(17) 0.0376(7) Uani 1 1 d .
O3 O -0.0157(6) 0.63414(15) 0.25003(18) 0.0406(7) Uani 1 1 d .
C13 C -0.0162(8) 0.6237(2) 0.0784(2) 0.0333(9) Uani 1 1 d .
F3 F -0.2677(4) 0.61390(13) 0.06267(15) 0.0435(6) Uani 1 1 d .
F1 F 0.0513(5) 0.66053(13) 0.00659(14) 0.0471(7) Uani 1 1 d .
F2 F 0.0893(5) 0.55227(12) 0.08272(16) 0.0490(7) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_3
C6 N4 C7 107.0(3) .
C12 C11 C10 121.3(3) .
C12 C11 H11A 119.3 .
C10 C11 H11A 119.3 .
C9 C10 C11 119.8(3) .
C9 C10 H10A 120.1 .
C11 C10 H10A 120.1 .
N5 C8 C7 105.2(3) .
N5 C8 C9 119.4(3) .
C7 C8 C9 135.4(3) .
N4 C7 C8 110.2(3) .
N4 C7 C7 122.3(4) 3_566
C8 C7 C7 127.5(4) 3_566
N4 C6 N5 111.0(3) .
N4 C6 C5 120.8(3) .
N5 C6 C5 128.0(3) .
C10 C9 C8 119.4(4) .
C10 C9 H9A 120.3 .
C8 C9 H9A 120.3 .
C11 C12 N5 118.9(3) .
C11 C12 H12A 120.5 .
N5 C12 H12A 120.5 .
C1 C2 C3 117.9(3) .
C1 C2 H2A 121.1 .
C3 C2 H2A 121.1 .
N1 C1 C2 119.8(3) .
N1 C1 H1A 120.1 .
C2 C1 H1A 120.1 .
C3 C4 C5 119.3(3) .
C3 C4 H4A 120.3 .
C5 C4 H4A 120.3 .
C4 C3 C2 121.9(4) .
C4 C3 H3A 119.1 .
C2 C3 H3A 119.1 .
C1 N1 C5 124.4(3) .
C1 N1 H5A 117.8 .
C5 N1 H5A 117.8 .
C6 N5 C12 132.4(3) .
C6 N5 C8 106.5(3) .
C12 N5 C8 120.9(3) .
N1 C5 C4 116.7(3) .
N1 C5 C6 114.1(3) .
C4 C5 C6 129.2(3) .
O1 S1 O3 115.36(16) .
O1 S1 O2 114.78(16) .
O3 S1 O2 115.29(18) .
O1 S1 C13 102.27(17) .
O3 S1 C13 103.36(17) .
O2 S1 C13 103.16(16) .
F2 C13 F3 107.5(3) .
F2 C13 F1 107.5(3) .
F3 C13 F1 107.4(3) .
F2 C13 S1 111.1(3) .
F3 C13 S1 111.7(3) .
F1 C13 S1 111.5(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4 C6 1.337(4) .
N4 C7 1.365(4) .
C11 C12 1.368(4) .
C11 C10 1.429(5) .
C11 H11A 0.9300 .
C10 C9 1.373(5) .
C10 H10A 0.9300 .
C8 N5 1.406(4) .
C8 C7 1.410(4) .
C8 C9 1.423(5) .
C7 C7 1.465(7) 3_566
C6 N5 1.394(4) .
C6 C5 1.453(5) .
C9 H9A 0.9300 .
C12 N5 1.398(4) .
C12 H12A 0.9300 .
C2 C1 1.380(5) .
C2 C3 1.393(5) .
C2 H2A 0.9300 .
C1 N1 1.349(4) .
C1 H1A 0.9300 .
C4 C3 1.388(5) .
C4 C5 1.405(5) .
C4 H4A 0.9300 .
C3 H3A 0.9300 .
N1 C5 1.373(4) .
N1 H5A 0.8600 .
S1 O1 1.444(3) .
S1 O3 1.444(3) .
S1 O2 1.455(3) .
S1 C13 1.853(4) .
C13 F2 1.341(4) .
C13 F3 1.346(4) .
C13 F1 1.348(4) .
