#------------------------------------------------------------------------------
#$Date: 2018-01-31 14:43:35 +0200 (Wed, 31 Jan 2018) $
#$Revision: 205962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/94/2009491.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_2009491
loop_
_publ_author_name
'Viossat, B.'
'Nguyen-Huy, Dung'
'Lehuede, J.'
'Vierfond, J.M.'
_publ_section_title
Dichloro(2,5-diphényl-3,4-di-2-pyridyl-1H-pyrrole-N,N')cobalt(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              211
_journal_page_last               214
_journal_paper_doi               10.1107/S0108270193007309
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C26 H19 Cl2 Co N3'
_chemical_formula_weight         503.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   14.810(5)
_cell_length_b                   15.610(4)
_cell_length_c                   19.757(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     4568(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            '3956 unique'
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.00
_exptl_absorpt_correction_type   aucune
_exptl_crystal_colour            Bleue
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      1.49
_exptl_crystal_density_method    'Flottement dans ?'
_exptl_crystal_description       Parallélépipède
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0
_refine_diff_density_min         0
_refine_ls_extinction_method     aucune
_refine_ls_goodness_of_fit_obs   1.1
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1166
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1166
_reflns_number_total             3956
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1052.cif
_cod_data_source_block           pa1052_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1' was changed to 'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009491
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y+1/2,z+1/2
3 x+1/2,-y,-z+1/2
4 -x+1/2,y+1/2,-z
5 -x,-y,-z
6 x,y+1/2,-z+1/2
7 -x+1/2,y,z+1/2
8 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co .24220(10) .12006(9) .63549(7) .0268
Cl(1) .2031(2) .1461(2) .7447(2) .0447
Cl(2) .1763(3) .2086(2) .5651(2) .0519
N(1) .3188(6) .0791(5) .4068(4) .026(2)
N(7) .3795(5) .1155(6) .6301(4) .027(2)
N(13) .2241(5) -.0052(5) .6163(4) .030(2)
C(2) .3816(7) .1146(7) .4484(5) .026(3)
C(3) .3673(7) .0783(7) .5121(5) .023(3)
C(4) .2922(7) .0215(6) .5070(5) .023(3)
C(5) .2632(8) .0228(6) .4405(5) .025(2)
C(6) .4233(7) .0964(7) .5721(5) .028(3)
C(8) .4279(9) .1349(9) .6851(7) .051(4)
C(9) .5222(9) .1355(9) .6863(7) .055(4)
C(10) .5643(8) .1172(8) .6269(6) .048(3)
C(11) .5170(8) .0964(7) .5690(6) .034(4)
C(12) .2594(8) -.0384(6) .5587(5) .027(2)
C(14) .1943(9) -.0606(8) .6638(6) .043(3)
C(15) .2003(9) -.1498(8) .6560(6) .044(3)
C(16) .2365(9) -.1828(7) .5985(6) .043(3)
C(17) .2660(8) -.1264(8) .5486(5) .039(3)
C(18) .1888(8) -.0176(7) .4058(5) .029(3)
C(19) .1926(9) -.0345(8) .3386(6) .043(3)
C(20) .1210(10) -.0694(9) .3017(7) .061(4)
C(21) .0420(10) -.0911(9) .3364(7) .056(4)
C(22) .0379(9) -.0791(8) .4046(6) .047(4)
C(23) .1082(9) -.0402(7) .4399(6) .035(3)
C(24) .4477(8) .1779(7) .4227(6) .026(3)
C(25) .4666(8) .2500(8) .4581(6) .038(3)
C(26) .5234(9) .3113(8) .4320(6) .042(3)
C(27) .5631(9) .3007(8) .3702(7) .049(3)
C(28) .5457(9) .2264(8) .3350(6) .046(4)
C(29) .4869(8) .1653(7) .3602(6) .038(3)
H(1) .3140 .0917 .3594 ?
H(8) .3961 .1493 .7259 ?
H(9) .5554 .1482 .7267 ?
H(10) .6290 .1186 .6252 ?
H(11) .5480 .0825 .5279 ?
H(14) .1680 -.0381 .7045 ?
H(15) .1793 -.1872 .6912 ?
H(16) .2415 -.2437 .5923 ?
H(17) .2907 -.1482 .5072 ?
H(19) .2476 -.0220 .3150 ?
H(20) .1252 -.0782 .2538 ?
H(21) -.0084 -.1143 .3125 ?
H(22) -.0147 -.0977 .4288 ?
H(23) .1020 -.0287 .4874 ?
H(25) .4402 .2583 .5019 ?
H(26) .5354 .3624 .4576 ?
H(27) .6021 .3439 .3518 ?
H(28) .5748 .2168 .2923 ?
H(29) .4736 .1146 .3344 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(2) Co Cl(1) 112.20(10) yes
N(7) Co Cl(1) 108.1(3) yes
N(7) Co Cl(2) 115.7(3) yes
N(13) Co Cl(1) 108.6(3) yes
N(13) Co Cl(2) 115.7(3) yes
N(13) Co N(7) 95.1(3) yes
C(5) N(1) C(2) 112.3(9) yes
C(6) N(7) Co 122.0(7) yes
C(8) N(7) Co 119.0(8) yes
C(8) N(7) C(6) 118.9(9) yes
C(12) N(13) Co 118.6(7) yes
C(14) N(13) Co 122.3(8) yes
C(14) N(13) C(12) 117.7(9) yes
C(3) C(2) N(1) 105.9(9) yes
C(24) C(2) N(1) 121.2(9) yes
C(24) C(2) C(3) 132.8(10) yes
C(4) C(3) C(2) 107.9(9) yes
C(6) C(3) C(2) 124.2(10) yes
C(6) C(3) C(4) 127.9(10) yes
C(5) C(4) C(3) 107.5(9) yes
C(12) C(4) C(3) 127.3(10) yes
C(12) C(4) C(5) 124.6(10) yes
C(4) C(5) N(1) 106.4(10) yes
C(18) C(5) N(1) 120.5(9) yes
C(18) C(5) C(4) 133.1(10) yes
C(3) C(6) N(7) 117.1(9) yes
C(11) C(6) N(7) 121.1(10) yes
C(11) C(6) C(3) 121.8(10) yes
C(9) C(8) N(7) 123.5(12) yes
C(10) C(9) C(8) 116.3(13) yes
C(11) C(10) C(9) 122.2(11) yes
C(10) C(11) C(6) 118.1(11) yes
C(4) C(12) N(13) 118.0(9) yes
C(17) C(12) N(13) 121.7(10) yes
C(17) C(12) C(4) 120.3(10) yes
C(15) C(14) N(13) 122.6(12) yes
C(16) C(15) C(14) 119.5(12) yes
C(17) C(16) C(15) 118.4(10) yes
C(16) C(17) C(12) 120.1(11) yes
C(19) C(18) C(5) 121.3(12) yes
C(23) C(18) C(5) 121.8(10) yes
C(23) C(18) C(19) 117.0(12) yes
C(20) C(19) C(18) 123.6(14) yes
C(21) C(20) C(19) 118.2(13) yes
C(22) C(21) C(20) 119.7(15) yes
C(23) C(22) C(21) 121.3(14) yes
C(22) C(23) C(18) 120.0(11) yes
C(25) C(24) C(2) 121.0(10) yes
C(29) C(24) C(2) 119.3(10) yes
C(29) C(24) C(25) 119.6(11) yes
C(26) C(25) C(24) 120.8(11) yes
C(27) C(26) C(25) 120.9(12) yes
C(28) C(27) C(26) 118.3(12) yes
C(29) C(28) C(27) 121.1(12) yes
C(28) C(29) C(24) 119.3(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co Cl(1) 2.270(3) yes
Co Cl(2) 2.191(3) yes
Co N(7) 2.037(8) yes
Co N(13) 2.010(8) yes
N(1) C(2) 1.360(10) yes
N(1) C(5) 1.380(10) yes
N(7) C(6) 1.350(10) yes
N(7) C(8) 1.340(10) yes
N(13) C(12) 1.350(10) yes
N(13) C(14) 1.350(10) yes
C(2) C(3) 1.400(10) yes
C(2) C(24) 1.480(10) yes
C(3) C(4) 1.430(10) yes
C(3) C(6) 1.470(10) yes
C(4) C(5) 1.380(10) yes
C(4) C(12) 1.470(10) yes
C(5) C(18) 1.44(2) yes
C(6) C(11) 1.390(10) yes
C(8) C(9) 1.40(2) yes
C(9) C(10) 1.36(2) yes
C(10) C(11) 1.38(2) yes
C(12) C(17) 1.390(10) yes
C(14) C(15) 1.40(2) yes
C(15) C(16) 1.36(2) yes
C(16) C(17) 1.390(10) yes
C(18) C(19) 1.350(10) yes
C(18) C(23) 1.41(2) yes
C(19) C(20) 1.40(2) yes
C(20) C(21) 1.39(2) yes
C(21) C(22) 1.36(2) yes
C(22) C(23) 1.39(2) yes
C(24) C(25) 1.36(2) yes
C(24) C(29) 1.38(2) yes
C(25) C(26) 1.37(2) yes
C(26) C(27) 1.36(2) yes
C(27) C(28) 1.38(2) yes
C(28) C(29) 1.38(2) yes
N(1) H(1) 0.96 no
C(8) H(8) 0.96 no
C(9) H(9) 0.96 no
C(10) H(10) 0.96 no
C(11) H(11) 0.96 no
C(14) H(14) 0.96 no
C(15) H(15) 0.96 no
C(16) H(16) 0.96 no
C(17) H(17) 0.96 no
C(19) H(19) 0.96 no
C(20) H(20) 0.96 no
C(21) H(21) 0.96 no
C(22) H(22) 0.96 no
C(23) H(23) 0.96 no
C(25) H(25) 0.96 no
C(26) H(26) 0.96 no
C(27) H(27) 0.96 no
C(28) H(28) 0.96 no
C(29) H(29) 0.96 no
