#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215417.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_7215417
loop_
_publ_author_name
'Sengupta, Satirtha'
'Goswami, Arijit'
'Ganguly, Sumi'
'Bala, Sukhen'
'Bhunia, Manas Kumar'
'Mondal, Raju'
_publ_section_title
;
 Influence of chloro⋯chloro interaction and π--π stacking in 3D
 supramolecular framework construction
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6136
_journal_paper_doi               10.1039/c1ce05345k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C52 H30 Cl12 N4 O14 Zn2'
_chemical_formula_weight         1490.94
_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                 101.2170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6683(5)
_cell_length_b                   13.6285(5)
_cell_length_c                   15.1486(6)
_cell_measurement_reflns_used    6889
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.36
_cell_volume                     2767.95(18)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35396
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.762074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker, 2001), R(int)=0.0652 before correction
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0428
_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)+(0.0339P)²+4.1469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                4713
_reflns_number_total             6174
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05345k.txt
_cod_data_source_block           10ssg022_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7215417
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.13028(3) 0.03911(3) 0.13466(2) 0.02612(11) Uani 1 1 d . . .
Cl1A Cl 0.37814(7) 0.17413(6) 0.01058(5) 0.0396(2) Uani 1 1 d . . .
Cl1 Cl -0.07639(8) 0.17680(7) 0.31177(6) 0.0492(2) Uani 1 1 d . . .
O1A O 0.24236(16) 0.03184(16) 0.05368(13) 0.0315(5) Uani 1 1 d . A .
O1 O 0.01371(16) 0.03227(17) 0.21366(14) 0.0338(5) Uani 1 1 d . A .
N1 N 0.23827(18) 0.01860(18) 0.24718(16) 0.0252(5) Uani 1 1 d . A .
C1A C 0.3321(2) -0.0089(2) -0.06228(19) 0.0272(7) Uani 1 1 d . A .
C1 C -0.1393(2) -0.0110(2) 0.2606(2) 0.0316(7) Uani 1 1 d . A .
O1WB O 0.0926(3) -0.0973(3) 0.0968(3) 0.0252(10) Uani 0.50 1 d P A 1
H1WA H 0.0393 -0.1112 0.1109 0.038 Uiso 0.50 1 calc PR A 1
O1WA O 0.0557(4) -0.0625(4) 0.0524(4) 0.0442(13) Uani 0.50 1 d P A 2
H1WB H 0.0908 -0.0823 0.0179 0.066 Uiso 0.50 1 calc PR A 2
Cl2A Cl 0.54983(7) 0.18221(6) -0.09280(5) 0.0400(2) Uani 1 1 d . . .
Cl2 Cl -0.23508(7) 0.18128(8) 0.42879(7) 0.0574(3) Uani 1 1 d . . .
C2A C 0.3942(2) 0.0750(2) -0.05495(19) 0.0288(7) Uani 1 1 d . . .
C2 C -0.1498(2) 0.0739(3) 0.3118(2) 0.0349(8) Uani 1 1 d . . .
O2A O 0.1906(2) -0.0951(2) -0.03497(17) 0.0516(7) Uani 1 1 d . A .
O2 O -0.0698(2) -0.0988(2) 0.1538(2) 0.0745(11) Uani 1 1 d . A .
N2 N 0.0958(19) 0.176(2) 0.0970(16) 0.045(6) Uani 0.50 1 d P A 1
N2' N 0.0894(15) 0.180(2) 0.0912(13) 0.023(4) Uiso 0.50 1 d P A 2
Cl3 Cl -0.36092(7) -0.17787(7) 0.31867(6) 0.0450(2) Uani 1 1 d . . .
Cl3A Cl 0.45079(7) -0.16982(7) -0.23754(6) 0.0419(2) Uani 1 1 d . . .
O3 O -0.20507(17) -0.17297(17) 0.21489(15) 0.0382(6) Uani 1 1 d . . .
H3A H -0.1614 -0.1686 0.1848 0.057 Uiso 1 1 calc R . .
O3A O 0.29516(16) -0.17118(15) -0.13326(13) 0.0300(5) Uani 1 1 d . . .
H3AA H 0.2493 -0.1675 -0.1056 0.045 Uiso 1 1 calc R . .
C3A C 0.4715(2) 0.0809(2) -0.1020(2) 0.0321(7) Uani 1 1 d . . .
C3 C -0.2222(3) 0.0789(3) 0.3641(2) 0.0402(9) Uani 1 1 d . . .
C4A C 0.4293(2) -0.0762(2) -0.1668(2) 0.0324(7) Uani 1 1 d . . .
C4 C -0.2864(3) 0.0007(3) 0.3668(2) 0.0411(9) Uani 1 1 d . . .
H4A H -0.3345 0.0041 0.4025 0.049 Uiso 1 1 calc R . .
C5A C 0.4894(3) 0.0053(3) -0.1578(2) 0.0335(7) Uani 1 1 d . . .
H5AA H 0.5417 0.0097 -0.1888 0.040 Uiso 1 1 calc R . .
C5 C -0.2789(2) -0.0815(3) 0.3166(2) 0.0344(8) Uani 1 1 d . . .
C6A C 0.3515(2) -0.0852(2) -0.12038(19) 0.0292(7) Uani 1 1 d . . .
C6 C -0.2073(2) -0.0887(2) 0.2634(2) 0.0316(7) Uani 1 1 d . . .
C7A C 0.2499(2) -0.0236(2) -0.0106(2) 0.0314(7) Uani 1 1 d . . .
C7 C -0.0588(3) -0.0250(3) 0.2058(2) 0.0373(8) Uani 1 1 d . . .
C8 C 0.2825(2) 0.0940(2) 0.2961(2) 0.0321(7) Uani 1 1 d . . .
H8A H 0.2608 0.1573 0.2798 0.039 Uiso 1 1 calc R A .
C9 C 0.3593(2) 0.0815(3) 0.3701(2) 0.0362(8) Uani 1 1 d . A .
H9A H 0.3886 0.1358 0.4019 0.043 Uiso 1 1 calc R . .
C10 C 0.3923(2) -0.0124(2) 0.3967(2) 0.0301(7) Uani 1 1 d . . .
C11 C 0.3449(3) -0.0901(2) 0.3457(2) 0.0372(8) Uani 1 1 d . A .
H11A H 0.3642 -0.1544 0.3609 0.045 Uiso 1 1 calc R . .
C12 C 0.2695(3) -0.0720(2) 0.2729(2) 0.0364(8) Uani 1 1 d . . .
H12A H 0.2389 -0.1251 0.2401 0.044 Uiso 1 1 calc R A .
C13 C 0.4736(2) -0.0332(2) 0.4734(2) 0.0320(7) Uani 1 1 d . . .
H13A H 0.4895 -0.0988 0.4858 0.048 Uiso 1 1 calc R . .
C14 C 0.1490(12) 0.2202(14) 0.0288(14) 0.024(3) Uani 0.50 1 d P A 1
H14A H 0.1992 0.1845 0.0100 0.029 Uiso 0.50 1 calc PR A 1
C14' C 0.1232(11) 0.2295(17) 0.0428(14) 0.032(4) Uani 0.50 1 d P A 2
H14B H 0.1739 0.2018 0.0181 0.038 Uiso 0.50 1 calc PR A 2
C15 C 0.1254(9) 0.3128(9) -0.0070(7) 0.028(2) Uani 0.50 1 d P A 1
H15A H 0.1572 0.3380 -0.0510 0.033 Uiso 0.50 1 calc PR A 1
C15' C 0.0969(9) 0.3265(9) 0.0169(8) 0.030(3) Uani 0.50 1 d P A 2
H15B H 0.1293 0.3602 -0.0225 0.036 Uiso 0.50 1 calc PR A 2
C16 C 0.0530(8) 0.3675(9) 0.0242(7) 0.023(2) Uani 0.50 1 d P A 1
C16' C 0.0207(8) 0.3709(10) 0.0522(8) 0.031(2) Uani 0.50 1 d P A 2
C17 C 0.0018(10) 0.3222(12) 0.0841(8) 0.029(3) Uani 0.50 1 d P A 1
H17A H -0.0500 0.3541 0.1040 0.035 Uiso 0.50 1 calc PR A 1
C17' C -0.0189(12) 0.3189(14) 0.1138(9) 0.045(4) Uani 0.50 1 d P A 2
H17C H -0.0669 0.3474 0.1416 0.054 Uiso 0.50 1 calc PR A 2
C18 C 0.0293(13) 0.2315(14) 0.1123(8) 0.033(3) Uani 0.50 1 d P A 1
H18A H -0.0090 0.2049 0.1508 0.040 Uiso 0.50 1 calc PR A 1
C18' C 0.0129(13) 0.2228(12) 0.1351(9) 0.031(3) Uani 0.50 1 d P A 2
H18B H -0.0142 0.1865 0.1765 0.037 Uiso 0.50 1 calc PR A 2
C19 C 0.0321(6) 0.4679(6) -0.0118(6) 0.0281(14) Uani 0.50 1 d P . 1
H19A H 0.0672 0.4883 -0.0553 0.042 Uiso 0.50 1 calc PR . 1
C19' C -0.0146(7) 0.4727(8) 0.0292(6) 0.0383(17) Uani 0.50 1 d P . 2
H19D H -0.0615 0.4985 0.0597 0.057 Uiso 0.50 1 calc PR . 2
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
N2 Zn1 O1WB 140.0(7) .
N2 Zn1 O1WA 114.1(7) .
O1WB Zn1 O1WA 25.91(17) .
N2 Zn1 N1 117.5(7) .
O1WB Zn1 N1 102.57(14) .
O1WA Zn1 N1 128.41(19) .
N2 Zn1 N2' 2.4(13) .
O1WB Zn1 N2' 137.6(6) .
O1WA Zn1 N2' 111.7(6) .
N1 Zn1 N2' 119.9(6) .
N2 Zn1 O1A 92.0(8) .
O1WB Zn1 O1A 88.01(14) .
O1WA Zn1 O1A 86.90(16) .
N1 Zn1 O1A 89.44(9) .
N2' Zn1 O1A 92.3(5) .
N2 Zn1 O1 92.3(8) .
O1WB Zn1 O1 86.69(14) .
O1WA Zn1 O1 88.51(16) .
N1 Zn1 O1 91.31(9) .
N2' Zn1 O1 91.9(5) .
O1A Zn1 O1 174.68(8) .
C7A O1A Zn1 130.4(2) .
C7 O1 Zn1 128.9(2) .
C12 N1 C8 117.5(3) .
C12 N1 Zn1 120.4(2) .
C8 N1 Zn1 122.0(2) .
C2A C1A C6A 117.3(3) .
C2A C1A C7A 124.4(3) .
C6A C1A C7A 118.3(3) .
C2 C1 C6 117.2(3) .
C2 C1 C7 124.4(3) .
C6 C1 C7 118.3(3) .
Zn1 O1WB H1WA 109.5 .
Zn1 O1WA H1WB 109.5 .
C3A C2A C1A 120.8(3) .
C3A C2A Cl1A 116.6(2) .
C1A C2A Cl1A 122.6(3) .
C3 C2 C1 120.9(3) .
C3 C2 Cl1 116.2(3) .
C1 C2 Cl1 122.9(3) .
C18 N2 C14 111(2) .
C18 N2 Zn1 132(2) .
C14 N2 Zn1 117.1(17) .
C14' N2' C18' 118(2) .
C14' N2' Zn1 128.8(17) .
C18' N2' Zn1 113.4(13) .
C6 O3 H3A 109.5 .
C6A O3A H3AA 109.5 .
C5A C3A C2A 120.9(3) .
C5A C3A Cl2A 117.5(3) .
C2A C3A Cl2A 121.6(3) .
C2 C3 C4 120.4(3) .
C2 C3 Cl2 121.7(3) .
C4 C3 Cl2 117.9(3) .
C5A C4A C6A 121.6(3) .
C5A C4A Cl3A 119.2(3) .
C6A C4A Cl3A 119.2(3) .
C5 C4 C3 119.7(3) .
C5 C4 H4A 120.1 .
C3 C4 H4A 120.1 .
C4A C5A C3A 119.3(3) .
C4A C5A H5AA 120.4 .
C3A C5A H5AA 120.4 .
C4 C5 C6 121.3(3) .
C4 C5 Cl3 119.5(3) .
C6 C5 Cl3 119.3(3) .
C4A C6A O3A 117.3(3) .
C4A C6A C1A 120.2(3) .
O3A C6A C1A 122.5(3) .
O3 C6 C5 117.7(3) .
O3 C6 C1 121.9(3) .
C5 C6 C1 120.4(3) .
O1A C7A O2A 122.9(3) .
O1A C7A C1A 120.5(3) .
O2A C7A C1A 116.6(3) .
O1 C7 O2 123.4(3) .
O1 C7 C1 121.2(3) .
O2 C7 C1 115.4(3) .
N1 C8 C9 122.7(3) .
N1 C8 H8A 118.6 .
C9 C8 H8A 118.6 .
C10 C9 C8 119.9(3) .
C10 C9 H9A 120.1 .
C8 C9 H9A 120.1 .
C9 C10 C11 116.7(3) .
C9 C10 C13 124.0(3) .
C11 C10 C13 119.3(3) .
C12 C11 C10 120.1(3) .
C12 C11 H11A 119.9 .
C10 C11 H11A 119.9 .
N1 C12 C11 123.0(3) .
N1 C12 H12A 118.5 .
C11 C12 H12A 118.5 .
C13 C13 C10 125.8(4) 3_656
C13 C13 H13A 117.1 3_656
C10 C13 H13A 117.1 .
C15 C14 N2 121.8(14) .
C15 C14 H14A 119.1 .
N2 C14 H14A 119.1 .
N2' C14' C15' 127.9(15) .
N2' C14' H14B 116.0 .
C15' C14' H14B 116.0 .
C14 C15 C16 118.7(11) .
C14 C15 H15A 120.6 .
C16 C15 H15A 120.6 .
C16' C15' C14' 118.0(11) .
C16' C15' H15B 121.0 .
C14' C15' H15B 121.0 .
C15 C16 C17 117.7(10) .
C15 C16 C19 117.9(10) .
C17 C16 C19 124.4(11) .
C17' C16' C15' 117.5(10) .
C17' C16' C19' 119.4(11) .
C15' C16' C19' 123.1(12) .
C18 C17 C16 118.2(12) .
C18 C17 H17A 120.9 .
C16 C17 H17A 120.9 .
C16' C17' C18' 119.8(11) .
C16' C17' H17C 120.1 .
C18' C17' H17C 120.1 .
N2 C18 C17 132.5(17) .
N2 C18 H18A 113.7 .
C17 C18 H18A 113.7 .
C17' C18' N2' 119.1(15) .
C17' C18' H18B 120.5 .
N2' C18' H18B 120.5 .
C19 C19 C16 126.6(14) 3_565
C19 C19 H19A 116.7 3_565
C16 C19 H19A 116.7 .
C19' C19' C16' 125.1(17) 3_565
C19' C19' H19D 117.4 3_565
C16' C19' H19D 117.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 1.98(3) .
Zn1 O1WB 1.985(4) .
Zn1 O1WA 2.005(5) .
Zn1 N1 2.045(2) .
Zn1 N2' 2.07(3) .
Zn1 O1A 2.143(2) .
Zn1 O1 2.173(2) .
Cl1A C2A 1.715(3) .
Cl1 C2 1.725(4) .
O1A C7A 1.252(4) .
O1 C7 1.249(4) .
N1 C12 1.339(4) .
N1 C8 1.340(4) .
C1A C2A 1.416(4) .
C1A C6A 1.420(4) .
C1A C7A 1.503(5) .
C1 C2 1.416(5) .
C1 C6 1.416(5) .
C1 C7 1.514(5) .
O1WB H1WA 0.8200 .
O1WA H1WB 0.8200 .
Cl2A C3A 1.736(3) .
Cl2 C3 1.733(4) .
C2A C3A 1.388(5) .
C2 C3 1.384(5) .
O2A C7A 1.275(4) .
O2 C7 1.269(4) .
N2 C18 1.24(3) .
N2 C14 1.50(4) .
N2' C14' 1.16(4) .
N2' C18' 1.46(2) .
Cl3 C5 1.732(4) .
Cl3A C4A 1.728(3) .
O3 C6 1.367(4) .
O3 H3A 0.8200 .
O3A C6A 1.395(4) .
O3A H3AA 0.8200 .
C3A C5A 1.384(5) .
C3 C4 1.386(5) .
C4A C5A 1.373(5) .
C4A C6A 1.390(5) .
C4 C5 1.369(5) .
C4 H4A 0.9300 .
C5A H5AA 0.9300 .
C5 C6 1.386(5) .
C8 C9 1.390(4) .
C8 H8A 0.9300 .
C9 C10 1.390(5) .
C9 H9A 0.9300 .
C10 C11 1.394(5) .
C10 C13 1.471(4) .
C11 C12 1.378(4) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C13 1.329(6) 3_656
C13 H13A 0.9300 .
C14 C15 1.39(2) .
C14 H14A 0.9300 .
C14' C15' 1.41(3) .
C14' H14B 0.9300 .
C15 C16 1.392(12) .
C15 H15A 0.9300 .
C15' C16' 1.397(13) .
C15' H15B 0.9300 .
C16 C17 1.393(14) .
C16 C19 1.480(16) .
C16' C17' 1.366(16) .
C16' C19' 1.487(18) .
C17 C18 1.34(3) .
C17 H17A 0.9300 .
C17' C18' 1.40(3) .
C17' H17C 0.9300 .
C18 H18A 0.9300 .
C18' H18B 0.9300 .
C19 C19 1.337(15) 3_565
C19 H19A 0.9300 .
C19' C19' 1.278(17) 3_565
C19' H19D 0.9300 .
