#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215414.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_7215414
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            'C24 H12 Cl6 N2 O6 Zn'
_chemical_formula_weight         702.43
_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                 126.518(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5213(11)
_cell_length_b                   9.4618(5)
_cell_length_c                   16.9888(9)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.46
_cell_volume                     2651.1(3)
_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      296(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18429
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.722106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker, 2001), R(int)=0.0617 before correction
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+4.6145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                2042
_reflns_number_total             2733
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1ce05345k.txt
_cod_data_source_block           07rmd003_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_cell_volume        2651.1(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215414
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
Zn1 Zn 0.0000 0.37195(6) 0.2500 0.02686(18) Uani 1 2 d S
Cl1 Cl 0.22515(7) -0.20092(14) 0.16737(10) 0.0637(4) Uani 1 1 d .
Cl2 Cl 0.02867(6) 0.12992(11) -0.14213(7) 0.0408(3) Uani 1 1 d .
Cl3 Cl -0.00539(6) 0.31745(10) -0.02212(7) 0.0367(2) Uani 1 1 d .
N1 N 0.09599(17) 0.5026(3) 0.3425(2) 0.0268(6) Uani 1 1 d .
O1 O 0.01441(16) 0.2959(3) 0.15472(19) 0.0376(6) Uani 1 1 d .
C1 C 0.08992(19) 0.1340(4) 0.1308(2) 0.0252(7) Uani 1 1 d .
O2 O 0.10629(16) 0.1671(3) 0.28063(19) 0.0368(6) Uani 1 1 d .
C2 C 0.1445(2) 0.0186(4) 0.1731(3) 0.0300(8) Uani 1 1 d .
O3 O 0.18043(15) -0.0200(3) 0.26587(19) 0.0399(7) Uani 1 1 d .
H3A H 0.1646 0.0310 0.2904 0.060 Uiso 1 1 calc R
C3 C 0.1601(2) -0.0581(4) 0.1156(3) 0.0366(9) Uani 1 1 d .
C4 C 0.1247(2) -0.0236(4) 0.0203(3) 0.0345(9) Uani 1 1 d .
H4A H 0.1350 -0.0771 -0.0170 0.041 Uiso 1 1 calc R
C5 C 0.0731(2) 0.0920(4) -0.0205(3) 0.0288(8) Uani 1 1 d .
C6 C 0.0565(2) 0.1716(4) 0.0339(3) 0.0264(7) Uani 1 1 d .
C7 C 0.0695(2) 0.2038(4) 0.1930(3) 0.0284(8) Uani 1 1 d .
C8 C 0.1270(2) 0.5879(4) 0.3100(3) 0.0301(8) Uani 1 1 d .
H8A H 0.1069 0.5820 0.2445 0.036 Uiso 1 1 calc R
C9 C 0.1877(2) 0.6844(4) 0.3692(3) 0.0319(8) Uani 1 1 d .
H9A H 0.2079 0.7411 0.3436 0.038 Uiso 1 1 calc R
C10 C 0.21852(19) 0.6966(4) 0.4672(2) 0.0256(7) Uani 1 1 d .
C11 C 0.1874(2) 0.6041(4) 0.5010(3) 0.0309(8) Uani 1 1 d .
H11A H 0.2072 0.6056 0.5665 0.037 Uiso 1 1 calc R
C12 C 0.1273(2) 0.5105(4) 0.4372(3) 0.0317(8) Uani 1 1 d .
H12A H 0.1074 0.4497 0.4614 0.038 Uiso 1 1 calc R
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'
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'
H H 0.0000 0.0000 '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 Zn1 O1 136.66(17) 2 .
O1 Zn1 N1 97.91(11) 2 .
O1 Zn1 N1 107.95(12) . .
O1 Zn1 N1 107.95(12) 2 2
O1 Zn1 N1 97.91(11) . 2
N1 Zn1 N1 105.74(16) . 2
C12 N1 C8 117.4(3) . .
C12 N1 Zn1 120.8(2) . .
C8 N1 Zn1 121.7(2) . .
C7 O1 Zn1 111.0(2) . .
C6 C1 C2 118.6(3) . .
C6 C1 C7 124.7(3) . .
C2 C1 C7 116.7(3) . .
O3 C2 C3 119.3(3) . .
O3 C2 C1 121.7(3) . .
C3 C2 C1 119.1(3) . .
C2 O3 H3A 109.5 . .
C4 C3 C2 121.6(3) . .
C4 C3 Cl1 119.7(3) . .
C2 C3 Cl1 118.6(3) . .
C3 C4 C5 119.4(4) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C6 C5 C4 120.9(3) . .
C6 C5 Cl2 121.4(3) . .
C4 C5 Cl2 117.6(3) . .
C5 C6 C1 120.2(3) . .
C5 C6 Cl3 117.3(3) . .
C1 C6 Cl3 122.4(3) . .
O2 C7 O1 121.9(3) . .
O2 C7 C1 119.4(3) . .
O1 C7 C1 118.7(3) . .
N1 C8 C9 123.0(3) . .
N1 C8 H8A 118.5 . .
C9 C8 H8A 118.5 . .
C8 C9 C10 119.9(3) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C9 C10 C11 116.6(3) . .
C9 C10 C10 121.7(4) . 7_566
C11 C10 C10 121.7(4) . 7_566
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 118.4 . .
C11 C12 H12A 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.948(3) 2
Zn1 O1 1.948(3) .
Zn1 N1 2.048(3) .
Zn1 N1 2.048(3) 2
Cl1 C3 1.728(4) .
Cl2 C5 1.729(4) .
Cl3 C6 1.728(3) .
N1 C12 1.334(5) .
N1 C8 1.335(5) .
O1 C7 1.259(4) .
C1 C6 1.400(5) .
C1 C2 1.417(5) .
C1 C7 1.504(5) .
O2 C7 1.252(4) .
C2 O3 1.333(4) .
C2 C3 1.397(5) .
O3 H3A 0.8200 .
C3 C4 1.362(6) .
C4 C5 1.387(5) .
C4 H4A 0.9300 .
C5 C6 1.383(5) .
C8 C9 1.380(5) .
C8 H8A 0.9300 .
C9 C10 1.391(5) .
C9 H9A 0.9300 .
C10 C11 1.393(5) .
C10 C10 1.489(7) 7_566
C11 C12 1.374(5) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
