#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008631.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_7008631
loop_
_publ_author_name
'Weyhermüller, Thomas'
'Wagner, Rita'
'Khanra, Sumit'
'Chaudhuri, Phalguni'
_publ_section_title
;
 A magnetostructural study of linear NiII MnIII NiII, NiII CrIII NiII
 and triangular Ni(II)3 species containing
 (pyridine-2-aldoximato)nickel(II) unit as a building block.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2539
_journal_page_last               2546
_journal_paper_doi               10.1039/b505302a
_journal_year                    2005
_chemical_formula_moiety         '[C36 H30 Cr N12 Ni2 O6]+, (Cl O4)-'
_chemical_formula_sum            'C36 H30 Cl Cr N12 Ni2 O10'
_chemical_formula_weight         995.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.6398(3)
_cell_length_b                   13.6398(3)
_cell_length_c                   21.5949(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3479.35(13)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.331
_diffrn_measured_fraction_theta_max 0.331
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '959 images at 1.0 deg. in ω, 20 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29998
_diffrn_reflns_theta_full        31.04
_diffrn_reflns_theta_max         31.04
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1521
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2467
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²+7.1441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                2246
_reflns_number_total             2467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505302a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+7.1441P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+7.1441P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7008631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.0000 0.0000 0.0000 0.01514(13) Uani 1 d S . .
Ni1 Ni 0.0000 0.0000 0.164490(14) 0.01630(11) Uani 1 d S . .
N1 N 0.14801(12) 0.06154(12) 0.21845(6) 0.0202(3) Uani 1 d . . .
C2 C 0.17084(15) 0.11131(16) 0.27430(8) 0.0259(3) Uani 1 d . . .
H2 H 0.1201 0.1329 0.2912 0.031 Uiso 1 calc R . .
C3 C 0.26622(16) 0.13252(17) 0.30844(8) 0.0301(4) Uani 1 d . . .
H3 H 0.2799 0.1676 0.3479 0.036 Uiso 1 calc R . .
C4 C 0.34049(16) 0.10183(17) 0.28402(9) 0.0302(4) Uani 1 d . . .
H4 H 0.4061 0.1156 0.3065 0.036 Uiso 1 calc R . .
C5 C 0.31804(15) 0.05048(17) 0.22611(8) 0.0277(3) Uani 1 d . . .
H5 H 0.3679 0.0286 0.2084 0.033 Uiso 1 calc R . .
C6 C 0.22096(13) 0.03177(14) 0.19459(7) 0.0209(3) Uani 1 d . . .
C7 C 0.19489(14) -0.01610(15) 0.13203(7) 0.0214(3) Uani 1 d . . .
H7 H 0.2433 -0.0356 0.1103 0.026 Uiso 1 calc R . .
N8 N 0.10222(11) -0.02995(11) 0.10845(6) 0.0174(2) Uani 1 d . . .
O9 O 0.07974(10) -0.06274(10) 0.04919(5) 0.0195(2) Uani 1 d . . .
Cl10 Cl 0.8464(5) 0.4584(4) -0.1241(2) 0.0598(11) Uani 0.17 d PD . .
O11 O 0.7820(12) 0.5137(13) -0.1324(8) 0.42(7) Uani 0.17 d PD . .
O12 O 0.9531(8) 0.5355(9) -0.0995(6) 0.095(6) Uani 0.17 d PD . .
O13 O 0.7869(12) 0.3660(9) -0.0831(5) 0.113(8) Uani 0.17 d PD . .
O14 O 0.8588(13) 0.4183(11) -0.1826(4) 0.095(7) Uani 0.17 d PD . .
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'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
O9 Cr1 O9 85.75(4) 2 10 ?
O9 Cr1 O9 94.25(4) 2 3 ?
O9 Cr1 O9 85.75(4) 10 3 ?
O9 Cr1 O9 85.75(4) 2 12 ?
O9 Cr1 O9 94.25(4) 10 12 ?
O9 Cr1 O9 180.0 3 12 ?
O9 Cr1 O9 180.0 2 11 ?
O9 Cr1 O9 94.25(4) 10 11 ?
O9 Cr1 O9 85.75(4) 3 11 ?
O9 Cr1 O9 94.25(4) 12 11 ?
O9 Cr1 O9 94.25(4) 2 . ?
O9 Cr1 O9 180.0 10 . ?
O9 Cr1 O9 94.25(4) 3 . ?
O9 Cr1 O9 85.75(4) 12 . ?
O9 Cr1 O9 85.75(4) 11 . ?
N8 Ni1 N8 88.28(5) 2 3 ?
N8 Ni1 N8 88.28(5) 2 . ?
N8 Ni1 N8 88.28(5) 3 . ?
N8 Ni1 N1 78.05(5) 2 2 ?
N8 Ni1 N1 104.35(5) 3 2 ?
N8 Ni1 N1 160.92(5) . 2 ?
N8 Ni1 N1 104.35(5) 2 . ?
N8 Ni1 N1 160.93(5) 3 . ?
N8 Ni1 N1 78.05(5) . . ?
N1 Ni1 N1 92.38(5) 2 . ?
N8 Ni1 N1 160.92(5) 2 3 ?
N8 Ni1 N1 78.05(5) 3 3 ?
N8 Ni1 N1 104.35(5) . 3 ?
N1 Ni1 N1 92.39(5) 2 3 ?
N1 Ni1 N1 92.39(5) . 3 ?
C2 N1 C6 118.38(14) . . ?
C2 N1 Ni1 129.20(12) . . ?
C6 N1 Ni1 111.85(10) . . ?
N1 C2 C3 122.45(17) . . ?
C4 C3 C2 119.05(16) . . ?
C3 C4 C5 119.11(16) . . ?
C4 C5 C6 118.74(17) . . ?
N1 C6 C5 122.26(15) . . ?
N1 C6 C7 115.76(13) . . ?
C5 C6 C7 121.90(15) . . ?
N8 C7 C6 115.62(14) . . ?
C7 N8 O9 118.12(13) . . ?
C7 N8 Ni1 117.17(10) . . ?
O9 N8 Ni1 124.71(10) . . ?
N8 O9 Cr1 116.65(9) . . ?
O12 Cl10 O13 110.4(5) . . ?
O12 Cl10 O14 110.2(5) . . ?
O13 Cl10 O14 109.7(5) . . ?
O12 Cl10 O11 109.5(5) . . ?
O13 Cl10 O11 108.7(5) . . ?
O14 Cl10 O11 108.4(5) . . ?
O12 Cl10 O14 112.3(8) . 18_544 ?
O13 Cl10 O14 116.7(8) . 18_544 ?
O14 Cl10 O14 96.7(5) . 18_544 ?
O11 Cl10 O14 12.0(6) . 18_544 ?
O12 Cl10 O11 115.9(9) . 17_554 ?
O13 Cl10 O11 107.0(6) . 17_554 ?
O14 Cl10 O11 5.7(9) . 17_554 ?
O11 Cl10 O11 105.2(7) . 17_554 ?
O14 Cl10 O11 93.8(6) 18_544 17_554 ?
O14 O11 Cl10 128(2) 18_544 . ?
O14 O11 Cl10 18(3) 18_544 18_544 ?
Cl10 O11 Cl10 120.2(9) . 18_544 ?
O11 O14 Cl10 156(4) 17_554 . ?
O11 O14 Cl10 40.1(16) 17_554 17_554 ?
Cl10 O14 Cl10 127.9(9) . 17_554 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O9 1.9936(11) 2 ?
Cr1 O9 1.9936(11) 10 ?
Cr1 O9 1.9936(11) 3 ?
Cr1 O9 1.9936(11) 12 ?
Cr1 O9 1.9937(11) 11 ?
Cr1 O9 1.9937(11) . ?
Ni1 N8 2.0359(13) 2 ?
Ni1 N8 2.0359(13) 3 ?
Ni1 N8 2.0359(13) . ?
Ni1 N1 2.1080(13) 2 ?
Ni1 N1 2.1080(13) . ?
Ni1 N1 2.1081(13) 3 ?
N1 C2 1.342(2) . ?
N1 C6 1.351(2) . ?
C2 C3 1.394(2) . ?
C3 C4 1.380(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.394(2) . ?
C6 C7 1.465(2) . ?
C7 N8 1.286(2) . ?
N8 O9 1.3396(15) . ?
Cl10 O12 1.406(5) . ?
Cl10 O13 1.417(5) . ?
Cl10 O14 1.422(5) . ?
Cl10 O11 1.425(5) . ?
Cl10 O14 1.746(13) 18_544 ?
Cl10 O11 1.853(16) 17_554 ?
O11 O14 0.460(16) 18_544 ?
O11 Cl10 1.852(16) 18_544 ?
O14 O11 0.460(16) 17_554 ?
O14 Cl10 1.746(13) 17_554 ?
