#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208731.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_7208731
loop_
_publ_author_name
'Kounavi, Konstantina A.'
'Moushi, Eleni E.'
'Manos, Manolis J.'
'Papatriantafyllopoulou, Constantina'
'Tasiopoulos, Anastasios J.'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Supramolecular patterns of cationic and neutral Ni(ii) complexes from the
 interplay of hydrogen-bonding, stacking interactions and
 metal-coordination motifs
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6492
_journal_paper_doi               10.1039/c2ce25704a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C32 H28 Cl2 N4 Ni'
_chemical_formula_sum            'C32 H28 Cl2 N4 Ni'
_chemical_formula_weight         598.19
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4689(4)
_cell_length_b                   8.7125(2)
_cell_length_c                   18.7322(4)
_cell_measurement_reflns_used    5411
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      3.18
_cell_volume                     2851.00(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23736
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.89000
_exptl_absorpt_correction_T_min  0.87815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0328
_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)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                2365
_reflns_number_total             3777
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce25704a.txt
_cod_data_source_block           11-NiCl2L2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7208731
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
Ni Ni 1.0000 0.32476(4) 0.2500 0.01523(8) Uani 1 2 d S
Cl Cl 0.90203(2) 0.18119(5) 0.21114(2) 0.01971(11) Uani 1 1 d .
N1A N 1.15655(8) 0.61067(16) 0.15382(7) 0.0151(3) Uani 1 1 d .
C2A C 1.13364(10) 0.4854(2) 0.18944(9) 0.0156(4) Uani 1 1 d .
H2A H 1.1666 0.4142 0.2100 0.019 Uiso 1 1 calc R
N3A N 1.05780(8) 0.47618(16) 0.19161(7) 0.0133(3) Uani 1 1 d .
C4A C 1.03092(10) 0.60589(19) 0.15652(9) 0.0125(4) Uani 1 1 d .
C5A C 1.09163(9) 0.6908(2) 0.13257(9) 0.0134(4) Uani 1 1 d .
C6A C 1.23633(10) 0.6533(2) 0.14082(10) 0.0243(5) Uani 1 1 d .
H6A1 H 1.2668 0.6262 0.1816 0.037 Uiso 1 1 calc R
H6A2 H 1.2396 0.7620 0.1329 0.037 Uiso 1 1 calc R
H6A3 H 1.2549 0.5998 0.0995 0.037 Uiso 1 1 calc R
C7A C 0.94782(10) 0.6332(2) 0.14849(9) 0.0140(4) Uani 1 1 d .
C8A C 0.90285(10) 0.5259(2) 0.11257(9) 0.0166(4) Uani 1 1 d .
H8A H 0.9254 0.4391 0.0929 0.020 Uiso 1 1 calc R
C9A C 0.82425(10) 0.5483(2) 0.10609(10) 0.0211(4) Uani 1 1 d .
H9A H 0.7946 0.4764 0.0821 0.025 Uiso 1 1 calc R
C10A C 0.79012(10) 0.6772(2) 0.13522(9) 0.0207(4) Uani 1 1 d .
H10A H 0.7376 0.6917 0.1309 0.025 Uiso 1 1 calc R
C11A C 0.83441(10) 0.7840(2) 0.17068(9) 0.0186(4) Uani 1 1 d .
H11A H 0.8115 0.8705 0.1905 0.022 Uiso 1 1 calc R
C12A C 0.91294(10) 0.7630(2) 0.17689(9) 0.0163(4) Uani 1 1 d .
H12A H 0.9424 0.8364 0.2002 0.020 Uiso 1 1 calc R
C13A C 1.09508(9) 0.8339(2) 0.09041(9) 0.0135(4) Uani 1 1 d .
C14A C 1.12006(10) 0.8310(2) 0.01980(9) 0.0186(4) Uani 1 1 d .
H14A H 1.1366 0.7392 -0.0003 0.022 Uiso 1 1 calc R
C15A C 1.12050(10) 0.9641(2) -0.02067(10) 0.0203(4) Uani 1 1 d .
H15A H 1.1369 0.9610 -0.0679 0.024 Uiso 1 1 calc R
C16A C 1.09678(10) 1.1010(2) 0.00877(9) 0.0180(4) Uani 1 1 d .
H16A H 1.0971 1.1902 -0.0185 0.022 Uiso 1 1 calc R
C17A C 1.07255(10) 1.1052(2) 0.07886(10) 0.0192(4) Uani 1 1 d .
H17A H 1.0565 1.1976 0.0988 0.023 Uiso 1 1 calc R
C18A C 1.07196(10) 0.9727(2) 0.11972(10) 0.0175(4) Uani 1 1 d .
H18A H 1.0560 0.9767 0.1670 0.021 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N3A Ni N3A 96.90(8) 4_755 .
N3A Ni Cl 125.40(4) 4_755 4_755
N3A Ni Cl 99.27(4) . 4_755
N3A Ni Cl 99.27(4) 4_755 .
N3A Ni Cl 125.39(4) . .
Cl Ni Cl 112.15(3) 4_755 .
C2A N1A C5A 107.92(14) . .
C2A N1A C6A 125.05(15) . .
C5A N1A C6A 127.02(14) . .
N3A C2A N1A 111.25(15) . .
N3A C2A H2A 124.4 . .
N1A C2A H2A 124.4 . .
C2A N3A C4A 105.88(14) . .
C2A N3A Ni 124.30(12) . .
C4A N3A Ni 128.91(11) . .
C5A C4A N3A 109.43(15) . .
C5A C4A C7A 129.83(16) . .
N3A C4A C7A 120.73(15) . .
C4A C5A N1A 105.50(14) . .
C4A C5A C13A 131.53(15) . .
N1A C5A C13A 122.93(14) . .
N1A C6A H6A1 109.5 . .
N1A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
N1A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C12A C7A C8A 118.89(16) . .
C12A C7A C4A 121.47(16) . .
C8A C7A C4A 119.64(16) . .
C9A C8A C7A 120.27(17) . .
C9A C8A H8A 119.9 . .
C7A C8A H8A 119.9 . .
C10A C9A C8A 120.29(17) . .
C10A C9A H9A 119.9 . .
C8A C9A H9A 119.9 . .
C11A C10A C9A 119.70(16) . .
C11A C10A H10A 120.2 . .
C9A C10A H10A 120.1 . .
C10A C11A C12A 120.33(17) . .
C10A C11A H11A 119.8 . .
C12A C11A H11A 119.8 . .
C11A C12A C7A 120.52(17) . .
C11A C12A H12A 119.7 . .
C7A C12A H12A 119.7 . .
C18A C13A C14A 118.81(16) . .
C18A C13A C5A 120.81(15) . .
C14A C13A C5A 120.37(16) . .
C15A C14A C13A 120.45(17) . .
C15A C14A H14A 119.8 . .
C13A C14A H14A 119.8 . .
C16A C15A C14A 120.25(17) . .
C16A C15A H15A 119.9 . .
C14A C15A H15A 119.9 . .
C15A C16A C17A 119.74(17) . .
C15A C16A H16A 120.1 . .
C17A C16A H16A 120.1 . .
C16A C17A C18A 120.38(17) . .
C16A C17A H17A 119.8 . .
C18A C17A H17A 119.8 . .
C17A C18A C13A 120.37(17) . .
C17A C18A H18A 119.8 . .
C13A C18A H18A 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni N3A 1.9890(14) 4_755
Ni N3A 1.9890(14) .
Ni Cl 2.2413(5) 4_755
Ni Cl 2.2414(5) .
N1A C2A 1.340(2) .
N1A C5A 1.390(2) .
N1A C6A 1.463(2) .
C2A N3A 1.328(2) .
C2A H2A 0.9300 .
N3A C4A 1.389(2) .
C4A C5A 1.368(2) .
C4A C7A 1.479(2) .
C5A C13A 1.477(2) .
C6A H6A1 0.9600 .
C6A H6A2 0.9600 .
C6A H6A3 0.9600 .
C7A C12A 1.391(2) .
C7A C8A 1.394(2) .
C8A C9A 1.392(2) .
C8A H8A 0.9300 .
C9A C10A 1.383(2) .
C9A H9A 0.9300 .
C10A C11A 1.381(2) .
C10A H10A 0.9300 .
C11A C12A 1.389(2) .
C11A H11A 0.9300 .
C12A H12A 0.9300 .
C13A C18A 1.388(2) .
C13A C14A 1.393(2) .
C14A C15A 1.385(2) .
C14A H14A 0.9300 .
C15A C16A 1.378(2) .
C15A H15A 0.9300 .
C16A C17A 1.380(2) .
C16A H16A 0.9300 .
C17A C18A 1.385(2) .
C17A H17A 0.9300 .
C18A H18A 0.9300 .
