#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:30:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180397 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/66/7206685.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_7206685
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Qi, Hui-Ling'
'Huo, Li-Hua'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Inorganic anion induced supramolecular architectures and luminescent
 properties of flexible bis(pyridyl) based ionic salts
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6632
_journal_paper_doi               10.1039/c1ce05628j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C18 H20 N4, 2(Cl O4)'
_chemical_formula_sum            'C18 H20 Cl2 N4 O8'
_chemical_formula_weight         491.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.917(3)
_cell_length_b                   9.4759(19)
_cell_length_c                   16.141(3)
_cell_measurement_reflns_used    3149
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.20
_cell_volume                     2122.5(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7196
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.9152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0566
_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)+(0.0439P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                1682
_reflns_number_total             1819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05628j.txt
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2122.6(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7206685
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.39113(7) 0.81963(11) 0.39802(7) 0.0786(4) Uani 0.840(7) 1 d PD A 1
O1 O 0.3653(4) 0.7078(4) 0.3319(3) 0.148(2) Uani 0.840(7) 1 d PD A 1
O2 O 0.3176(4) 0.8518(6) 0.4273(4) 0.167(3) Uani 0.840(7) 1 d PD A 1
O3 O 0.4726(3) 0.7719(6) 0.4696(3) 0.136(2) Uani 0.840(7) 1 d PD A 1
O4 O 0.4157(5) 0.9378(5) 0.3571(4) 0.152(3) Uani 0.840(7) 1 d PD A 1
Cl1' Cl 0.39113(7) 0.81963(11) 0.39802(7) 0.0786(4) Uani 0.160(7) 1 d PD A 2
O1' O 0.2875(6) 0.823(2) 0.3554(14) 0.113(8) Uani 0.160(7) 1 d PDU A 2
O2' O 0.418(2) 0.907(2) 0.4769(11) 0.191(14) Uani 0.160(7) 1 d PDU A 2
O3' O 0.4247(14) 0.6801(12) 0.4225(15) 0.105(8) Uani 0.160(7) 1 d PDU A 2
O4' O 0.4288(13) 0.885(2) 0.3374(11) 0.064(6) Uani 0.160(7) 1 d PDU A 2
N1 N 0.7500(2) 0.6615(3) 0.37578(18) 0.0745(9) Uani 1 1 d . . .
H1N H 0.7552 0.5711 0.3784 0.089 Uiso 1 1 calc R . .
N2 N 0.6118(2) 0.6428(3) 0.40897(19) 0.0752(9) Uani 1 1 d . . .
H2N H 0.5675 0.6884 0.4198 0.090 Uiso 1 1 calc R . .
C1 C 0.6766(3) 0.7203(4) 0.3895(2) 0.0625(9) Uani 1 1 d . . .
C2 C 0.6689(3) 0.8715(4) 0.3840(2) 0.0764(11) Uani 1 1 d . . .
H2 H 0.6188 0.9172 0.3945 0.092 Uiso 1 1 calc R . .
C3 C 0.7340(3) 0.9457(4) 0.3638(2) 0.0789(11) Uani 1 1 d . . .
H3 H 0.7292 1.0435 0.3592 0.095 Uiso 1 1 calc R . .
C4 C 0.8096(3) 0.8755(5) 0.3494(3) 0.0905(13) Uani 1 1 d . . .
H4 H 0.8547 0.9260 0.3341 0.109 Uiso 1 1 calc R . .
C5 C 0.8164(3) 0.7366(5) 0.3579(3) 0.0890(13) Uani 1 1 d . . .
H5 H 0.8684 0.6905 0.3513 0.107 Uiso 1 1 calc R . .
C6 C 0.6085(3) 0.4897(3) 0.4137(2) 0.0709(10) Uani 1 1 d . . .
H6A H 0.5803 0.4646 0.4572 0.085 Uiso 1 1 calc R . .
H6B H 0.6741 0.4543 0.4355 0.085 Uiso 1 1 calc R . .
C7 C 0.5000 0.4864(5) 0.2500 0.0597(12) Uani 1 2 d S . .
H7 H 0.5000 0.5845 0.2500 0.072 Uiso 1 2 calc SR . .
C8 C 0.5527(2) 0.4151(4) 0.3274(2) 0.0594(9) Uani 1 1 d . . .
C9 C 0.5522(3) 0.2680(4) 0.3262(2) 0.0709(10) Uani 1 1 d . . .
H9 H 0.5877 0.2184 0.3775 0.085 Uiso 1 1 calc R . .
C10 C 0.5000 0.1957(6) 0.2500 0.0794(15) Uani 1 2 d S . .
H10 H 0.5000 0.0975 0.2500 0.095 Uiso 1 2 calc SR . .
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'
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 Cl1 O3 110.2(3) . .
O2 Cl1 O4 111.1(4) . .
O3 Cl1 O4 110.1(4) . .
O2 Cl1 O1 112.6(4) . .
O3 Cl1 O1 106.6(3) . .
O4 Cl1 O1 106.2(3) . .
C1 N1 C5 122.7(4) . .
C1 N1 H1N 118.7 . .
C5 N1 H1N 118.7 . .
C1 N2 C6 126.9(3) . .
C1 N2 H2N 116.5 . .
C6 N2 H2N 116.5 . .
N1 C1 N2 121.5(3) . .
N1 C1 C2 117.6(4) . .
N2 C1 C2 120.9(4) . .
C3 C2 C1 119.4(4) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 119.6(4) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 119.4(4) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 N1 121.2(4) . .
C4 C5 H5 119.4 . .
N1 C5 H5 119.4 . .
N2 C6 C8 115.8(3) . .
N2 C6 H6A 108.3 . .
C8 C6 H6A 108.3 . .
N2 C6 H6B 108.3 . .
C8 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
C8 C7 C8 121.6(5) 2_655 .
C8 C7 H7 119.2 2_655 .
C8 C7 H7 119.2 . .
C7 C8 C9 118.5(4) . .
C7 C8 C6 122.9(3) . .
C9 C8 C6 118.6(3) . .
C10 C9 C8 120.6(4) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C9 120.1(5) . 2_655
C9 C10 H10 119.9 . .
C9 C10 H10 119.9 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O2 1.377(4) .
Cl1 O3 1.409(4) .
Cl1 O4 1.415(4) .
Cl1 O1 1.452(4) .
N1 C1 1.317(4) .
N1 C5 1.335(5) .
N1 H1N 0.8600 .
N2 C1 1.339(4) .
N2 C6 1.455(4) .
N2 H2N 0.8600 .
C1 C2 1.438(5) .
C2 C3 1.333(5) .
C2 H2 0.9300 .
C3 C4 1.401(5) .
C3 H3 0.9300 .
C4 C5 1.323(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C8 1.511(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.383(4) 2_655
C7 C8 1.383(4) .
C7 H7 0.9300 .
C8 C9 1.394(5) .
C9 C10 1.373(4) .
C9 H9 0.9300 .
C10 C9 1.373(4) 2_655
C10 H10 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 H1N O2 0.86 2.30 3.116(6) 159.6 3_545
N2 H2N O3 0.86 2.03 2.875(5) 167.8 .
N2 H2N Cl1 0.86 2.81 3.641(3) 161.9 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 C1 N2 -178.7(3) . .
C5 N1 C1 C2 0.5(5) . .
C6 N2 C1 N1 -3.1(5) . .
C6 N2 C1 C2 177.7(3) . .
N1 C1 C2 C3 1.3(5) . .
N2 C1 C2 C3 -179.4(3) . .
C1 C2 C3 C4 -0.9(5) . .
C2 C3 C4 C5 -1.3(6) . .
C3 C4 C5 N1 3.2(6) . .
C1 N1 C5 C4 -2.8(6) . .
C1 N2 C6 C8 -88.3(4) . .
C8 C7 C8 C9 0.3(2) 2_655 .
C8 C7 C8 C6 -178.1(3) 2_655 .
N2 C6 C8 C7 -6.0(4) . .
N2 C6 C8 C9 175.7(3) . .
C7 C8 C9 C10 -0.5(4) . .
C6 C8 C9 C10 177.9(3) . .
C8 C9 C10 C9 0.3(2) . 2_655
