#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215415.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_7215415
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            'C27 H18 Cl6 N2 O6 Zn'
_chemical_formula_weight         744.50
_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                 96.8080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4957(5)
_cell_length_b                   8.8235(3)
_cell_length_c                   23.1793(8)
_cell_measurement_reflns_used    5831
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.38
_cell_volume                     2943.79(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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37166
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.748341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0305 before correction'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0395
_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)+(0.0383P)²+2.6530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                4758
_reflns_number_total             6204
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05345k.txt
_cod_data_source_block           10ssg013_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               7215415
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 0.26770(2) 0.55457(4) 0.055128(14) 0.02427(10) Uani 1 1 d . . .
Cl1A Cl 0.51277(5) 1.34084(8) 0.04109(3) 0.03547(19) Uani 1 1 d . . .
Cl1 Cl -0.04642(6) 0.80032(11) 0.29259(4) 0.0460(2) Uani 1 1 d . . .
N1 N 0.28152(16) 0.3491(3) 0.09332(10) 0.0232(5) Uani 1 1 d . . .
O1A O 0.37428(14) 0.6756(2) 0.08728(9) 0.0309(5) Uani 1 1 d . . .
O1 O 0.14886(15) 0.6409(3) 0.07085(9) 0.0392(5) Uani 1 1 d . A .
C1A C 0.44579(19) 0.9207(3) 0.08779(12) 0.0241(6) Uani 1 1 d . . .
C1 C 0.0522(2) 0.7260(3) 0.14065(13) 0.0279(7) Uani 1 1 d . A .
Cl2A Cl 0.65263(6) 0.99086(10) 0.21836(4) 0.0404(2) Uani 1 1 d . . .
Cl2 Cl -0.17144(6) 0.97151(10) 0.07567(4) 0.0488(2) Uani 1 1 d . . .
O2A O 0.31435(15) 0.8451(2) 0.02324(9) 0.0352(5) Uani 1 1 d . . .
O2 O 0.19348(15) 0.5894(3) 0.16284(10) 0.0377(5) Uani 1 1 d . A .
C2A C 0.5096(2) 0.8999(3) 0.13817(13) 0.0262(6) Uani 1 1 d . . .
C2 C -0.0152(2) 0.7992(4) 0.10174(14) 0.0331(7) Uani 1 1 d . . .
Cl3A Cl 0.50727(6) 0.74020(9) 0.18126(4) 0.0404(2) Uani 1 1 d . . .
Cl3 Cl -0.00856(7) 0.80459(14) 0.02816(4) 0.0581(3) Uani 1 1 d . . .
O3A O 0.38760(14) 1.0892(2) 0.00979(8) 0.0286(5) Uani 1 1 d . . .
H3AA H 0.3512 1.0183 0.0036 0.043 Uiso 1 1 calc R . .
O3 O 0.10714(14) 0.6679(2) 0.24001(9) 0.0332(5) Uani 1 1 d . A 2
H3A H 0.1484 0.6298 0.2234 0.050 Uiso 1 1 calc R A 2
C3A C 0.5742(2) 1.0112(3) 0.15601(13) 0.0288(7) Uani 1 1 d . . .
C3 C -0.0893(2) 0.8737(3) 0.12240(15) 0.0345(7) Uani 1 1 d . . .
C4A C 0.5765(2) 1.1454(3) 0.12522(13) 0.0293(7) Uani 1 1 d . . .
H4AA H 0.6206 1.2192 0.1370 0.035 Uiso 1 1 calc R . .
C4 C -0.0987(2) 0.8738(4) 0.18080(15) 0.0354(8) Uani 1 1 d . . .
H4A H -0.1488 0.9228 0.1942 0.043 Uiso 1 1 calc R . .
C5A C 0.5133(2) 1.1682(3) 0.07736(13) 0.0261(6) Uani 1 1 d . . .
C5 C -0.0342(2) 0.8018(4) 0.21903(13) 0.0308(7) Uani 1 1 d . A .
C6A C 0.4482(2) 1.0589(3) 0.05771(12) 0.0253(6) Uani 1 1 d . . .
C6 C 0.0426(2) 0.7303(3) 0.20038(14) 0.0293(7) Uani 1 1 d . . .
C7A C 0.3734(2) 0.8055(3) 0.06453(13) 0.0266(6) Uani 1 1 d . . .
C7 C 0.1368(2) 0.6460(3) 0.12286(14) 0.0301(7) Uani 1 1 d . . .
C8 C 0.2215(2) 0.2383(3) 0.07638(13) 0.0304(7) Uani 1 1 d . . .
H8A H 0.1812 0.2517 0.0425 0.036 Uiso 1 1 calc R . .
C9 C 0.2167(2) 0.1051(3) 0.10700(13) 0.0297(7) Uani 1 1 d . . .
H9A H 0.1739 0.0309 0.0935 0.036 Uiso 1 1 calc R . .
C10 C 0.2753(2) 0.0817(3) 0.15771(12) 0.0246(6) Uani 1 1 d . . .
C11 C 0.3380(2) 0.1966(3) 0.17492(12) 0.0263(6) Uani 1 1 d . . .
H11A H 0.3794 0.1858 0.2085 0.032 Uiso 1 1 calc R . .
C12 C 0.3386(2) 0.3264(3) 0.14216(12) 0.0258(6) Uani 1 1 d . . .
H12A H 0.3808 0.4022 0.1546 0.031 Uiso 1 1 calc R . .
C13 C 0.2713(2) -0.0655(3) 0.19026(12) 0.0293(7) Uani 1 1 d . . .
H13A H 0.3160 -0.1344 0.1765 0.035 Uiso 1 1 calc R . .
H13B H 0.2102 -0.1093 0.1801 0.035 Uiso 1 1 calc R . .
C14 C 0.2902(2) -0.0583(3) 0.25629(12) 0.0287(7) Uani 1 1 d . . .
H14A H 0.3511 -0.0145 0.2672 0.034 Uiso 1 1 calc R . .
H14B H 0.2907 -0.1604 0.2718 0.034 Uiso 1 1 calc R . .
C15 C 0.2177(2) 0.0354(3) 0.28302(12) 0.0301(7) Uani 1 1 d . . .
H15A H 0.2244 0.1412 0.2729 0.036 Uiso 1 1 calc R . .
H15B H 0.1560 0.0027 0.2670 0.036 Uiso 1 1 calc R . .
C16 C 0.2274(2) 0.0196(3) 0.34827(12) 0.0261(6) Uani 1 1 d . . .
C17 C 0.1884(2) -0.1021(3) 0.37435(13) 0.0304(7) Uani 1 1 d . . .
H17A H 0.1541 -0.1739 0.3516 0.036 Uiso 1 1 calc R . .
C20 C 0.2781(2) 0.1222(3) 0.38450(13) 0.0281(7) Uani 1 1 d . . .
H20A H 0.3057 0.2053 0.3688 0.034 Uiso 1 1 calc R . .
C18 C 0.2003(2) -0.1167(3) 0.43377(13) 0.0292(7) Uani 1 1 d . . .
H18A H 0.1734 -0.1989 0.4505 0.035 Uiso 1 1 calc R . .
C19 C 0.2877(2) 0.1010(3) 0.44386(13) 0.0268(6) Uani 1 1 d . . .
H19A H 0.3219 0.1712 0.4675 0.032 Uiso 1 1 calc R . .
N2 N 0.24959(16) -0.0166(3) 0.46870(10) 0.0238(5) 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_3
O1A Zn1 O1 112.97(9) .
O1A Zn1 N1 106.94(9) .
O1 Zn1 N1 108.17(9) .
O1A Zn1 N2 118.28(9) 4_565
O1 Zn1 N2 103.64(9) 4_565
N1 Zn1 N2 106.33(9) 4_565
C12 N1 C8 117.1(2) .
C12 N1 Zn1 121.74(19) .
C8 N1 Zn1 120.1(2) .
C7A O1A Zn1 111.7(2) .
C7 O1 Zn1 115.1(2) .
C6A C1A C2A 118.0(3) .
C6A C1A C7A 117.5(3) .
C2A C1A C7A 124.4(3) .
C2 C1 C6 118.5(3) .
C2 C1 C7 124.3(3) .
C6 C1 C7 117.2(3) .
C3A C2A C1A 120.5(3) .
C3A C2A Cl3A 117.6(2) .
C1A C2A Cl3A 121.8(2) .
C3 C2 C1 120.2(3) .
C3 C2 Cl3 117.6(3) .
C1 C2 Cl3 122.2(2) .
C6A O3A H3AA 109.5 .
C6 O3 H3A 109.5 .
C4A C3A C2A 120.6(3) .
C4A C3A Cl2A 117.6(2) .
C2A C3A Cl2A 121.8(2) .
C4 C3 C2 120.5(3) .
C4 C3 Cl2 118.2(2) .
C2 C3 Cl2 121.3(3) .
C5A C4A C3A 119.3(3) .
C5A C4A H4AA 120.4 .
C3A C4A H4AA 120.4 .
C5 C4 C3 119.9(3) .
C5 C4 H4A 120.0 .
C3 C4 H4A 120.0 .
C4A C5A C6A 121.9(3) .
C4A C5A Cl1A 119.0(2) .
C6A C5A Cl1A 119.1(2) .
C4 C5 C6 121.3(3) .
C4 C5 Cl1 120.0(2) .
C6 C5 Cl1 118.7(2) .
O3A C6A C5A 118.7(3) .
O3A C6A C1A 121.6(3) .
C5A C6A C1A 119.7(3) .
O3 C6 C5 119.3(3) .
O3 C6 C1 121.2(3) .
C5 C6 C1 119.5(3) .
O2A C7A O1A 122.9(3) .
O2A C7A C1A 117.8(3) .
O1A C7A C1A 119.3(3) .
O1 C7 O2 122.9(3) .
O1 C7 C1 119.6(3) .
O2 C7 C1 117.4(3) .
N1 C8 C9 122.9(3) .
N1 C8 H8A 118.6 .
C9 C8 H8A 118.6 .
C8 C9 C10 120.1(3) .
C8 C9 H9A 119.9 .
C10 C9 H9A 119.9 .
C9 C10 C11 116.8(3) .
C9 C10 C13 120.0(3) .
C11 C10 C13 123.2(3) .
C12 C11 C10 119.8(3) .
C12 C11 H11A 120.1 .
C10 C11 H11A 120.1 .
N1 C12 C11 123.3(3) .
N1 C12 H12A 118.3 .
C11 C12 H12A 118.3 .
C10 C13 C14 117.0(2) .
C10 C13 H13A 108.0 .
C14 C13 H13A 108.0 .
C10 C13 H13B 108.0 .
C14 C13 H13B 108.0 .
H13A C13 H13B 107.3 .
C13 C14 C15 112.4(2) .
C13 C14 H14A 109.1 .
C15 C14 H14A 109.1 .
C13 C14 H14B 109.1 .
C15 C14 H14B 109.1 .
H14A C14 H14B 107.9 .
C16 C15 C14 111.7(2) .
C16 C15 H15A 109.3 .
C14 C15 H15A 109.3 .
C16 C15 H15B 109.3 .
C14 C15 H15B 109.3 .
H15A C15 H15B 107.9 .
C20 C16 C17 117.2(3) .
C20 C16 C15 121.8(3) .
C17 C16 C15 121.0(3) .
C18 C17 C16 120.1(3) .
C18 C17 H17A 120.0 .
C16 C17 H17A 120.0 .
C19 C20 C16 120.0(3) .
C19 C20 H20A 120.0 .
C16 C20 H20A 120.0 .
N2 C18 C17 122.5(3) .
N2 C18 H18A 118.8 .
C17 C18 H18A 118.8 .
N2 C19 C20 122.4(3) .
N2 C19 H19A 118.8 .
C20 C19 H19A 118.8 .
C19 N2 C18 117.9(2) .
C19 N2 Zn1 123.0(2) 4_566
C18 N2 Zn1 119.10(19) 4_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1A 1.952(2) .
Zn1 O1 1.957(2) .
Zn1 N1 2.017(2) .
Zn1 N2 2.017(2) 4_565
Cl1A C5A 1.740(3) .
Cl1 C5 1.735(3) .
N1 C12 1.335(4) .
N1 C8 1.336(4) .
O1A C7A 1.261(3) .
O1 C7 1.239(4) .
C1A C6A 1.407(4) .
C1A C2A 1.413(4) .
C1A C7A 1.514(4) .
C1 C2 1.405(4) .
C1 C6 1.408(4) .
C1 C7 1.514(4) .
Cl2A C3A 1.739(3) .
Cl2 C3 1.740(3) .
O2A C7A 1.255(4) .
O2 C7 1.266(4) .
C2A C3A 1.386(4) .
C2A Cl3A 1.730(3) .
C2 C3 1.393(4) .
C2 Cl3 1.720(3) .
O3A C6A 1.359(3) .
O3A H3AA 0.8200 .
O3 C6 1.348(4) .
O3 H3A 0.8200 .
C3A C4A 1.385(4) .
C3 C4 1.376(5) .
C4A C5A 1.367(4) .
C4A H4AA 0.9300 .
C4 C5 1.366(4) .
C4 H4A 0.9300 .
C5A C6A 1.387(4) .
C5 C6 1.393(4) .
C8 C9 1.380(4) .
C8 H8A 0.9300 .
C9 C10 1.382(4) .
C9 H9A 0.9300 .
C10 C11 1.389(4) .
C10 C13 1.506(4) .
C11 C12 1.375(4) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.524(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.526(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.509(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C20 1.385(4) .
C16 C17 1.385(4) .
C17 C18 1.374(4) .
C17 H17A 0.9300 .
C20 C19 1.379(4) .
C20 H20A 0.9300 .
C18 N2 1.344(4) .
C18 H18A 0.9300 .
C19 N2 1.338(4) .
C19 H19A 0.9300 .
N2 Zn1 2.017(2) 4_566
