#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:14 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179455 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/52/4335211.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_4335211
loop_
_publ_author_name
'Miguel Cortijo'
'Santiago Herrero'
'Reyes Jiménez-Aparicio'
'Emilio Matesanz'
_publ_contact_author_address
;
Departamento de Química Inorgánica
Facultad de Ciencias Químicas
Universidad Complutense de Madrid
Ciudad Universitaria
28040 Madrid (Spain)
;
_publ_contact_author_email       sherrero@quim.ucm.es
_publ_contact_author_name        'Herrero, Santiago'
_publ_section_title
;
 Modulation of the Magnetic Properties of Two-Dimensional Compounds
 [NiX2(N-N)] by Tailoring Their Crystal Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7087
_journal_page_last               7093
_journal_paper_doi               10.1021/ic400632c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C12 H10 Cl2 N2 Ni'
_chemical_formula_weight         311.82
_chemical_name_systematic        ' ?'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   11.78396(18)
_cell_length_b                   13.56871(17)
_cell_length_c                   3.61331(5)
_cell_measurement_temperature    298(3)
_cell_volume                     577.743(14)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298(3)
_diffrn_detector_type            'Panalytical B.V. X\'Celerator'
_diffrn_measurement_device_type  'Panalytical B.V. XṔert PRO'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  light_green
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        99.99400
_pd_meas_2theta_range_min        5.01500
_pd_meas_number_of_points        5588
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        99.9785
_pd_proc_2theta_range_min        4.9995
_pd_proc_ls_prof_R_factor        8.2250
_pd_proc_ls_prof_wR_expected     6.3446
_pd_proc_ls_prof_wR_factor       11.2921
_pd_proc_wavelength              1.540600
_pd_spec_mounting
; 
pressed powder
;
_pd_spec_mount_mode              reflection
_refine_ls_number_parameters     31
_refine_ls_number_reflns         434
_refine_ls_number_restraints     17
_refine_ls_R_I_factor            4.6983
_cod_data_source_file            ic400632c_4.cif
_cod_data_source_block           MC342
_cod_original_cell_volume        577.744(14)
_cod_database_code               4335211
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       12.4616
_pd_proc_ls_prof_cwr_factor      15.3503
_pd_proc_ls_prof_cwr_expected    8.6248
_pd_proc_ls_prof_chi2            3.1676
_pd_proc_ls_prof_echi2           3.2248
#END Tags that were not found in dictionaries
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+1/2
-x,-y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
x,y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Ni1 0.50000 0.50000 0.00000 0.00000 1.00000 Uiso Ni
Cl1 0.35739(19) 0.4978(6) 0.50000 0.00000 1.00000 Uiso Cl
N1 0.5095(5) 0.6568(4) 0.00000 0.00000 1.00000 Uiso N
C1 0.6008(7) 0.7176(4) 0.00000 0.00000 1.00000 Uiso C
C2 0.5881(6) 0.8194(5) 0.00000 0.00000 1.00000 Uiso C
C3 0.4762(4) 0.8599(3) 0.00000 0.00000 1.00000 Uiso C
C4 0.3826(6) 0.7963(4) 0.00000 0.00000 1.00000 Uiso C
C5 0.4017(6) 0.6951(5) 0.00000 0.00000 1.00000 Uiso C
C6 0.4559(5) 0.9681(4) 0.00000 0.00000 1.00000 Uiso C
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
ni 12.83760 3.87850 7.29200 0.25650 4.44380 12.17630 2.38000 66.34210 1.03410
-2.95600 0.50900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cl 11.46040 0.01040 7.19640 1.16620 6.25560 18.51940 1.64550 47.77840 -9.55740
0.34800 0.70200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
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
Cl1 Ni1 Cl1 94.13(5) 1_554 1_555
Cl1 Ni1 Cl1 85.87(11) 1_554 5_665
Cl1 Ni1 Cl1 180.00(11) 1_554 4_665
Cl1 Ni1 N1 92.7(3) 1_554 1_555
Cl1 Ni1 N1 87.3(3) 1_554 4_665
N1 Ni1 N1 180.0(5) 1_555 4_665
Ni1 N1 C1 130.5(6) 1_555 1_555
Ni1 N1 C5 109.2(6) 1_555 1_555
C1 N1 C5 120.3(10) 1_555 1_555
N1 C1 C2 121.3(8) 1_555 1_555
C1 C2 C3 118.8(7) 1_555 1_555
C2 C3 C4 119.3(8) 1_555 1_555
C2 C3 C6 121.9(7) 1_555 1_555
C4 C3 C6 118.8(7) 1_555 1_555
C3 C4 C5 118.7(7) 1_555 1_555
N1 C5 C4 121.6(8) 1_555 1_555
C3 C6 C6 120.5(6) 1_555 4_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 Cl1 2.4676(15) .
Ni1 N1 2.131(5) .
N1 C1 1.356(9) .
N1 C5 1.373(9) .
C1 C2 1.389(9) .
C2 C3 1.429(8) .
C3 C4 1.400(8) .
C3 C6 1.487(7) .
C4 C3 1.400(8) .
C4 C5 1.391(9) .
C5 N1 1.373(9) .
C6 C6 1.353(8) 4_675
