#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011451.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011451
loop_
_publ_author_name
'Maxcy, Karen R.'
'Smith, Randy'
'Willett, Roger D.'
'Vij, Ashwani'
_publ_section_title
;
 Dichlorobis(1,2-phenylenediamine)nickel(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e454
_journal_page_last               e454
_journal_paper_doi               10.1107/S0108270100012476
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni Cl2 (C6 H8 N2)2]'
_chemical_formula_sum            'C12 H16 Cl2 N4 Ni'
_chemical_formula_weight         345.90
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.31
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3793(2)
_cell_length_b                   5.92400(10)
_cell_length_c                   12.19010(10)
_cell_measurement_reflns_used    4572
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      1.98
_cell_volume                     742.865(19)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full .970
_diffrn_measured_fraction_theta_max .970
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4572
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  'beginning and end'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  .780
_exptl_absorpt_correction_T_min  .650
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .254
_refine_diff_density_min         -.187
_refine_ls_extinction_coef       .0137(12)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          .025
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0134P)²+0.3976P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .057
_reflns_number_gt                1702
_reflns_number_total             1758
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0378.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        742.841(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011451
_cod_database_fobs_code          2011451
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ni .0000 .0000 .5000 .02065(10) Uani d S 1 . . Ni
N1 .15376(14) .1992(2) .50529(12) .0256(3) Uani d . 1 . . N
C1 .24839(15) .2187(3) .63023(14) .0258(3) Uani d . 1 . . C
C6 .33793(17) .3950(3) .67172(17) .0328(4) Uani d . 1 . . C
Cl1 -.06884(5) .29160(7) .60437(4) .03327(12) Uani d . 1 . . Cl
N2 .14354(14) -.1131(2) .66630(12) .0249(3) Uani d . 1 . . N
C4 .41579(18) .2542(4) .87636(18) .0412(4) Uani d . 1 . . C
C2 .24329(15) .0582(3) .71265(14) .0254(3) Uani d . 1 . . C
C3 .32741(17) .0765(3) .83549(15) .0334(4) Uani d . 1 . . C
C5 .42118(19) .4133(4) .79457(19) .0411(4) Uani d . 1 . . C
H2 .473(2) .270(4) .961(2) .053(7) Uiso d . 1 . . H
H6 .342(2) .504(3) .616(2) .036(6) Uiso d . 1 . . H
H2B .173(2) -.236(4) .651(2) .040(6) Uiso d . 1 . . H
H1B .131(2) .335(4) .4713(19) .038(6) Uiso d . 1 . . H
H2A .119(2) -.153(4) .721(2) .040(6) Uiso d . 1 . . H
H3 .318(2) -.032(3) .8894(19) .035(5) Uiso d . 1 . . H
H5 .480(2) .534(4) .820(2) .046(6) Uiso d . 1 . . H
H1A .184(2) .125(4) .462(2) .041(6) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni .02621(15) .01932(15) .01932(14) .00204(10) .01250(11) .00226(10)
N1 .0322(7) .0232(7) .0252(6) .0017(6) .0160(6) .0039(5)
C1 .0253(7) .0268(8) .0283(8) .0042(6) .0145(6) .0018(6)
C6 .0299(8) .0328(9) .0390(9) .0003(7) .0179(7) .0019(8)
Cl1 .0536(3) .0254(2) .0309(2) .01126(17) .02775(19) .00333(15)
N2 .0324(7) .0227(7) .0231(6) .0039(6) .0153(6) .0039(5)
C4 .0307(9) .0552(12) .0314(9) .0010(8) .0072(7) -.0037(8)
C2 .0256(7) .0277(8) .0262(7) .0052(6) .0142(6) .0022(6)
C3 .0300(8) .0428(10) .0269(8) .0051(7) .0116(7) .0038(7)
C5 .0307(9) .0445(11) .0456(11) -.0071(8) .0138(8) -.0083(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni .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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Ni N1 3_556 . 180.0
N1 Ni N2 3_556 3_556 81.64(5)
N1 Ni N2 . 3_556 98.36(5)
N1 Ni N2 3_556 . 98.36(5)
N1 Ni N2 . . 81.64(5)
N2 Ni N2 3_556 . 180.00(6)
N1 Ni Cl1 3_556 3_556 92.01(4)
N1 Ni Cl1 . 3_556 87.99(4)
N2 Ni Cl1 3_556 3_556 90.75(4)
N2 Ni Cl1 . 3_556 89.25(4)
N1 Ni Cl1 3_556 . 87.99(4)
N1 Ni Cl1 . . 92.01(4)
N2 Ni Cl1 3_556 . 89.25(4)
N2 Ni Cl1 . . 90.75(4)
Cl1 Ni Cl1 3_556 . 180.0
C1 N1 Ni . . 108.34(10)
C6 C1 C2 . . 119.71(15)
C6 C1 N1 . . 122.80(15)
C2 C1 N1 . . 117.39(14)
C5 C6 C1 . . 120.26(17)
C2 N2 Ni . . 108.09(10)
C3 C4 C5 . . 120.11(17)
C3 C2 C1 . . 119.80(16)
C3 C2 N2 . . 122.55(15)
C1 C2 N2 . . 117.53(14)
C4 C3 C2 . . 120.14(17)
C6 C5 C4 . . 119.97(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni N1 3_556 2.0883(14) ?
Ni N1 . 2.0883(14) ?
Ni N2 3_556 2.0964(13) ?
Ni N2 . 2.0964(13) ?
Ni Cl1 3_556 2.4635(4) ?
Ni Cl1 . 2.4635(4) ?
N1 C1 . 1.446(2) ?
C1 C6 . 1.394(2) ?
C1 C2 . 1.402(2) ?
C6 C5 . 1.392(3) ?
N2 C2 . 1.445(2) ?
C4 C3 . 1.393(3) ?
C4 C5 . 1.392(3) ?
C2 C3 . 1.394(2) ?
