#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:23:21 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181602 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/44/7224491.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_7224491
loop_
_publ_author_name
'Aulakh, Darpandeep'
'Nicoletta, Anthony P.'
'Varghese, Juby R.'
'Wriedt, Mario'
_publ_section_title
;
 The structural diversity and properties of nine new viologen based
 zwitterionic metal--organic frameworks
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2189
_journal_paper_doi               10.1039/C6CE00284F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C13 H10 Cl2 N O2.17 Zn'
_chemical_formula_sum            'C13 H10 Cl2 N O2.17 Zn'
_chemical_formula_weight         351.15
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-12-07 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.7756(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7183(4)
_cell_length_b                   14.0183(5)
_cell_length_c                   16.7134(6)
_cell_measurement_reflns_used    25073
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.259
_cell_measurement_theta_min      2.246
_cell_volume                     2786.06(17)
_computing_cell_refinement       'APEX2 (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'APEX2 (Bruker, 2013)'
_computing_molecular_graphics    'SHELXP-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25073
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_min         2.246
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2014)'
_exptl_crystal_colour            'clear white'
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       plates
_exptl_crystal_F_000             1411
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1037P)²+7.5637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2628
_reflns_number_total             3451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00284f2.cif
_cod_data_source_block           da325
_cod_depositor_comments
'Adding full bibliography for 7224483--7224492.cif.'
_cod_database_code               7224491
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.14837(4) 0.15043(4) 0.47061(3) 0.0411(2) Uani 1 1 d . . .
Cl1 Cl 0.06883(10) 0.03113(9) 0.37825(8) 0.0518(3) Uani 1 1 d . . .
Cl2 Cl 0.10258(9) 0.16916(8) 0.58946(6) 0.0424(3) Uani 1 1 d . . .
N1 N 0.7558(4) -0.1511(3) 0.8095(3) 0.0515(10) Uani 1 1 d . . .
O1 O 0.3978(3) 0.2350(2) 0.6009(2) 0.0545(8) Uani 1 1 d . . .
O2 O 0.3078(3) 0.1186(3) 0.5119(2) 0.0589(9) Uani 1 1 d . . .
C1 C 0.3888(4) 0.1507(3) 0.5739(3) 0.0445(10) Uani 1 1 d . . .
C2 C 0.4819(4) 0.0835(3) 0.6174(3) 0.0419(9) Uani 1 1 d . . .
C3 C 0.4749(4) -0.0108(4) 0.5904(3) 0.0506(11) Uani 1 1 d . . .
H3 H 0.4088 -0.0330 0.5466 0.061 Uiso 1 1 calc R U .
C4 C 0.5651(5) -0.0731(4) 0.6278(3) 0.0544(12) Uani 1 1 d . . .
H4 H 0.5600 -0.1376 0.6094 0.065 Uiso 1 1 calc R U .
C5 C 0.6608(4) -0.0414(4) 0.6909(3) 0.0489(11) Uani 1 1 d . . .
C6 C 0.6675(4) 0.0516(4) 0.7190(3) 0.0584(13) Uani 1 1 d . . .
H6 H 0.7334 0.0729 0.7635 0.070 Uiso 1 1 calc R U .
C7 C 0.5788(4) 0.1146(4) 0.6829(3) 0.0535(11) Uani 1 1 d . . .
H7 H 0.5841 0.1786 0.7027 0.064 Uiso 1 1 calc R U .
C8 C 0.7590(5) -0.1089(5) 0.7291(3) 0.0603(14) Uani 1 1 d . . .
H8A H 0.7556 -0.1603 0.6877 0.072 Uiso 1 1 calc R U .
H8B H 0.8305 -0.0738 0.7410 0.072 Uiso 1 1 calc R U .
C9 C 0.6939(6) -0.2282(5) 0.8072(3) 0.0716(17) Uani 1 1 d . . .
H9 H 0.6519 -0.2558 0.7534 0.086 Uiso 1 1 calc R U .
C10 C 0.6892(6) -0.2691(4) 0.8810(3) 0.0685(15) Uani 1 1 d . . .
H10 H 0.6446 -0.3243 0.8780 0.082 Uiso 1 1 calc R U .
C11 C 0.7507(4) -0.2284(4) 0.9602(3) 0.0460(10) Uani 1 1 d . . .
C12 C 0.8113(5) -0.1479(5) 0.9605(4) 0.0670(16) Uani 1 1 d . . .
H12 H 0.8523 -0.1177 1.0132 0.080 Uiso 1 1 calc R U .
C13 C 0.8135(5) -0.1099(5) 0.8842(3) 0.0681(16) Uani 1 1 d . . .
H13 H 0.8564 -0.0541 0.8853 0.082 Uiso 1 1 calc R U .
O1W O 0.5000 -0.3620(13) 0.7500 0.077(5) Uani 0.3333 2 d S T P
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
_geom_angle_site_symmetry_3
O2 Zn1 O1 116.85(17) . 7_556
O2 Zn1 Cl1 103.32(12) . .
O1 Zn1 Cl1 103.03(11) 7_556 .
O2 Zn1 Cl2 105.90(12) . .
O1 Zn1 Cl2 108.85(11) 7_556 .
Cl1 Zn1 Cl2 119.42(4) . .
C9 N1 C13 120.2(4) . .
C9 N1 C8 120.3(5) . .
C13 N1 C8 119.5(5) . .
C1 O1 Zn1 125.6(3) . 7_556
C1 O2 Zn1 131.0(3) . .
O1 C1 O2 125.1(4) . .
O1 C1 C2 117.8(4) . .
O2 C1 C2 117.0(4) . .
C3 C2 C7 119.2(4) . .
C3 C2 C1 119.8(4) . .
C7 C2 C1 120.9(4) . .
C2 C3 C4 120.0(5) . .
C5 C4 C3 120.3(5) . .
C4 C5 C6 120.0(4) . .
C4 C5 C8 119.7(5) . .
C6 C5 C8 120.4(5) . .
C5 C6 C7 120.7(5) . .
C6 C7 C2 119.8(5) . .
N1 C8 C5 110.4(4) . .
N1 C9 C10 121.6(6) . .
C9 C10 C11 119.3(6) . .
C12 C11 C10 117.8(5) . .
C12 C11 C11 121.8(6) . 7_647
C10 C11 C11 120.5(6) . 7_647
C11 C12 C13 120.6(6) . .
N1 C13 C12 120.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.948(4) .
Zn1 O1 1.963(3) 7_556
Zn1 Cl1 2.2572(12) .
Zn1 Cl2 2.2748(11) .
N1 C9 1.329(8) .
N1 C13 1.335(8) .
N1 C8 1.481(6) .
O1 C1 1.255(6) .
O1 Zn1 1.963(3) 7_556
O2 C1 1.257(6) .
C1 C2 1.485(6) .
C2 C3 1.389(7) .
C2 C7 1.397(7) .
C3 C4 1.401(7) .
C4 C5 1.372(7) .
C5 C6 1.378(8) .
C5 C8 1.516(6) .
C6 C7 1.390(7) .
C9 C10 1.381(8) .
C10 C11 1.398(7) .
C11 C12 1.365(8) .
C11 C11 1.468(9) 7_647
C12 C13 1.391(8) .
