#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/91/1519164.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_1519164
loop_
_publ_author_name
'Kelly, Dave G.'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C28H26Cl4Ni2O2P2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1205
_journal_year                    1996
_chemical_formula_moiety         'C28 H26 Cl4 Ni2 O2 P2'
_chemical_formula_sum            'C28 H26 Cl4 Ni2 O2 P2'
_chemical_formula_weight         715.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.289(8)
_cell_angle_beta                 89.803(6)
_cell_angle_gamma                97.961(9)
_cell_formula_units_Z            2
_cell_length_a                   7.9894(12)
_cell_length_b                   14.1019(19)
_cell_length_c                   14.478(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1605.6(4)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.745
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6496
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.8412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (R.H. Blessing, 1995, 1997)'
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unk
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.909
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0821
_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)+(0.1966P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2566
_reflns_number_gt                3244
_reflns_number_total             4270
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-1205.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Kelly, Dave G. and Coles, Simon J. and Hursthouse, Michael B. (1996) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1205)

More at:
http://ecrystals.chem.soton.ac.uk/1205/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1605.7(4)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.08822(13) 0.43087(7) 0.58375(7) 0.0323(4) Uani 1 1 d . . .
Ni2 Ni 0.40693(11) 0.08175(6) 0.94393(6) 0.0245(4) Uani 1 1 d . . .
Cl1 Cl -0.0497(6) 0.4372(4) 0.7411(3) 0.1175(16) Uani 1 1 d . . .
Cl2 Cl -0.1124(5) 0.4257(3) 0.4248(2) 0.0973(12) Uani 1 1 d . . .
Cl3 Cl 0.4633(5) 0.0626(3) 1.0976(2) 0.0922(12) Uani 1 1 d . . .
Cl4 Cl 0.3704(4) 0.0983(3) 0.7907(2) 0.0771(9) Uani 1 1 d . . .
P1 P -0.2614(4) 0.2952(2) 0.5898(2) 0.0660(9) Uani 1 1 d . A .
P2 P 0.3000(4) 0.2172(2) 0.9874(2) 0.0596(8) Uani 1 1 d . . .
C1 C -0.4128(17) 0.2970(10) 0.6864(9) 0.080(4) Uani 1 1 d . . .
H1A H -0.4946 0.2390 0.6784 0.096 Uiso 1 1 calc R A .
H1B H -0.3529 0.2978 0.7447 0.096 Uiso 1 1 calc R . .
C2 C -0.502(3) 0.3829(18) 0.6897(12) 0.138(8) Uani 1 1 d . A -1
H2 H -0.4264 0.4368 0.7115 0.166 Uiso 1 1 calc R A -1
C4 C -0.3925(15) 0.2578(9) 0.4901(9) 0.070(3) Uani 1 1 d . . .
C5 C -0.5092(18) 0.3207(12) 0.4581(10) 0.092(4) Uani 1 1 d . A .
H5 H -0.5082 0.3824 0.4884 0.110 Uiso 1 1 calc R . .
C6 C -0.613(2) 0.2913(13) 0.3882(11) 0.097(5) Uani 1 1 d . . .
H6 H -0.6916 0.3302 0.3727 0.117 Uiso 1 1 calc R A .
C7 C -0.609(2) 0.1993(14) 0.3351(13) 0.113(6) Uani 1 1 d . A .
H7 H -0.6805 0.1804 0.2838 0.136 Uiso 1 1 calc R . .
C8 C -0.500(2) 0.1400(13) 0.3600(12) 0.100(5) Uani 1 1 d . . .
H8 H -0.4928 0.0816 0.3246 0.120 Uiso 1 1 calc R A .
C9 C -0.3992(17) 0.1678(10) 0.4388(10) 0.084(4) Uani 1 1 d . A .
H9 H -0.3329 0.1243 0.4583 0.101 Uiso 1 1 calc R . .
C10 C -0.1395(15) 0.1965(10) 0.6006(9) 0.075(4) Uani 1 1 d . . .
C11 C 0.0180(19) 0.2036(12) 0.5615(11) 0.100(5) Uani 1 1 d . A .
H11 H 0.0597 0.2596 0.5357 0.120 Uiso 1 1 calc R . .
C12 C 0.123(2) 0.1256(14) 0.5590(19) 0.144(9) Uani 1 1 d . . .
H12 H 0.2200 0.1250 0.5237 0.173 Uiso 1 1 calc R A .
C13 C 0.060(3) 0.0473(16) 0.6178(16) 0.132(8) Uani 1 1 d . A .
H13 H 0.1272 0.0008 0.6296 0.158 Uiso 1 1 calc R . .
C14 C -0.098(3) 0.0469(14) 0.6534(14) 0.136(8) Uani 1 1 d . . .
H14 H -0.1442 -0.0065 0.6821 0.163 Uiso 1 1 calc R A .
C15 C -0.1963(19) 0.1203(11) 0.6499(12) 0.100(5) Uani 1 1 d . A .
H15 H -0.2992 0.1181 0.6804 0.119 Uiso 1 1 calc R . .
C16 C 0.1735(16) 0.2609(10) 0.9041(10) 0.085(4) Uani 1 1 d . . .
H16A H 0.1394 0.3213 0.9309 0.102 Uiso 1 1 calc R . .
H16B H 0.2418 0.2740 0.8502 0.102 Uiso 1 1 calc R . .
C17 C 0.0144(17) 0.1905(13) 0.8721(12) 0.098(5) Uani 1 1 d . . .
H17 H 0.0235 0.1410 0.8252 0.117 Uiso 1 1 calc R . .
O2 O -0.140(3) 0.199(2) 0.9109(16) 0.303(15) Uani 1 1 d . . .
C19 C 0.1660(14) 0.2121(8) 1.0882(8) 0.061(3) Uani 1 1 d . . .
C20 C 0.1470(15) 0.2961(9) 1.1443(9) 0.075(3) Uani 1 1 d . . .
H20 H 0.2116 0.3540 1.1338 0.090 Uiso 1 1 calc R . .
C21 C 0.031(2) 0.2937(14) 1.2163(11) 0.103(5) Uani 1 1 d . . .
H21 H 0.0147 0.3506 1.2517 0.124 Uiso 1 1 calc R . .
C22 C -0.0583(18) 0.2087(17) 1.2354(13) 0.119(7) Uani 1 1 d . . .
H22 H -0.1319 0.2075 1.2853 0.143 Uiso 1 1 calc R . .
C23 C -0.039(2) 0.1203(14) 1.1779(12) 0.111(6) Uani 1 1 d . . .
H23 H -0.0982 0.0615 1.1897 0.134 Uiso 1 1 calc R . .
C24 C 0.0731(15) 0.1268(10) 1.1043(9) 0.076(3) Uani 1 1 d . . .
H24 H 0.0849 0.0715 1.0648 0.091 Uiso 1 1 calc R . .
C25 C 0.4777(15) 0.3112(9) 1.0160(9) 0.075(4) Uani 1 1 d . . .
C26 C 0.5544(17) 0.3214(10) 1.1056(10) 0.082(4) Uani 1 1 d . . .
H26 H 0.5115 0.2831 1.1509 0.099 Uiso 1 1 calc R . .
C27 C 0.7020(17) 0.3935(11) 1.1241(13) 0.094(5) Uani 1 1 d . . .
H27 H 0.7544 0.4012 1.1822 0.113 Uiso 1 1 calc R . .
C28 C 0.7626(18) 0.4475(12) 1.0611(14) 0.101(5) Uani 1 1 d . . .
H28 H 0.8552 0.4947 1.0747 0.121 Uiso 1 1 calc R . .
C29 C 0.684(2) 0.4332(12) 0.9694(14) 0.111(5) Uani 1 1 d . . .
H29 H 0.7326 0.4697 0.9240 0.133 Uiso 1 1 calc R . .
C30 C 0.5414(18) 0.3688(10) 0.9461(10) 0.085(4) Uani 1 1 d . . .
H30 H 0.4898 0.3632 0.8879 0.102 Uiso 1 1 calc R . .
O1 O -0.640(4) 0.410(3) 0.674(2) 0.41(3) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
P1 Ni1 Cl1 88.09(14) . .
P1 Ni1 Cl2 93.74(12) . .
Cl1 Ni1 Cl2 177.13(16) . .
P1 Ni1 Cl2 177.08(15) . 2_566
Cl1 Ni1 Cl2 92.11(14) . 2_566
Cl2 Ni1 Cl2 85.95(12) . 2_566
P2 Ni2 Cl4 91.60(12) . .
P2 Ni2 Cl3 91.17(12) . .
Cl4 Ni2 Cl3 175.97(13) . .
P2 Ni2 Cl3 176.82(13) . 2_657
Cl4 Ni2 Cl3 90.46(12) . 2_657
Cl3 Ni2 Cl3 86.65(12) . 2_657
Ni1 Cl2 Ni1 94.05(12) . 2_566
Ni2 Cl3 Ni2 93.35(12) . 2_657
C4 P1 C10 105.4(6) . .
C4 P1 C1 103.5(6) . .
C10 P1 C1 107.5(6) . .
C4 P1 Ni1 115.0(4) . .
C10 P1 Ni1 109.8(4) . .
C1 P1 Ni1 114.9(5) . .
C16 P2 C19 103.4(6) . .
C16 P2 C25 106.3(6) . .
C19 P2 C25 107.8(6) . .
C16 P2 Ni2 117.4(5) . .
C19 P2 Ni2 114.4(4) . .
C25 P2 Ni2 107.0(4) . .
C2 C1 P1 110.8(10) . .
C2 C1 H1A 109.5 . .
P1 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
P1 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
O1 C2 C1 144(3) . .
O1 C2 H2 108.2 . .
C1 C2 H2 108.2 . .
C9 C4 C5 115.2(13) . .
C9 C4 P1 123.6(10) . .
C5 C4 P1 121.1(10) . .
C6 C5 C4 121.4(15) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 120.8(16) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C6 119.8(16) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C9 119.2(16) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C8 C9 C4 123.2(15) . .
C8 C9 H9 118.4 . .
C4 C9 H9 118.4 . .
C11 C10 C15 120.4(13) . .
C11 C10 P1 117.0(11) . .
C15 C10 P1 122.5(11) . .
C10 C11 C12 122.1(16) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C11 C12 C13 114.8(19) . .
C11 C12 H12 122.6 . .
C13 C12 H12 122.6 . .
C14 C13 C12 117(2) . .
C14 C13 H13 121.4 . .
C12 C13 H13 121.4 . .
C13 C14 C15 125(2) . .
C13 C14 H14 117.6 . .
C15 C14 H14 117.6 . .
C10 C15 C14 119.3(17) . .
C10 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 P2 113.7(11) . .
C17 C16 H16A 108.8 . .
P2 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
P2 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
O2 C17 C16 121.8(17) . .
O2 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C24 C19 C20 120.2(11) . .
C24 C19 P2 119.7(9) . .
C20 C19 P2 119.9(9) . .
C19 C20 C21 119.9(13) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C20 120.7(16) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 119.9(15) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 117.4(14) . .
C24 C23 H23 121.3 . .
C22 C23 H23 121.3 . .
C19 C24 C23 121.8(14) . .
C19 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C30 C25 C26 121.9(13) . .
C30 C25 P2 118.6(10) . .
C26 C25 P2 119.4(11) . .
C25 C26 C27 117.9(15) . .
C25 C26 H26 121.1 . .
C27 C26 H26 121.1 . .
C28 C27 C26 121.4(16) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
C27 C28 C29 119.2(15) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C30 C29 C28 123.5(15) . .
C30 C29 H29 118.2 . .
C28 C29 H29 118.2 . .
C29 C30 C25 116.0(15) . .
C29 C30 H30 122.0 . .
C25 C30 H30 122.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P1 2.210(3) .
Ni1 Cl1 2.290(4) .
Ni1 Cl2 2.303(4) .
Ni1 Cl2 2.415(4) 2_566
Ni2 P2 2.227(3) .
Ni2 Cl4 2.279(3) .
Ni2 Cl3 2.324(3) .
Ni2 Cl3 2.427(3) 2_657
Cl2 Ni1 2.415(4) 2_566
Cl3 Ni2 2.427(3) 2_657
P1 C4 1.776(13) .
P1 C10 1.825(13) .
P1 C1 1.846(13) .
P2 C16 1.788(14) .
P2 C19 1.809(12) .
P2 C25 1.818(14) .
C1 C2 1.49(2) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O1 1.24(3) .
C2 H2 0.9300 .
C4 C9 1.392(18) .
C4 C5 1.480(18) .
C5 C6 1.307(19) .
C5 H5 0.9300 .
C6 C7 1.44(2) .
C6 H6 0.9300 .
C7 C8 1.37(2) .
C7 H7 0.9300 .
C8 C9 1.39(2) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.374(18) .
C10 C15 1.379(18) .
C11 C12 1.47(2) .
C11 H11 0.9300 .
C12 C13 1.50(3) .
C12 H12 0.9300 .
C13 C14 1.37(3) .
C13 H13 0.9300 .
C14 C15 1.39(2) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.54(2) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O2 1.37(3) .
C17 H17 0.9300 .
C19 C24 1.366(17) .
C19 C20 1.387(16) .
C20 C21 1.391(18) .
C20 H20 0.9300 .
C21 C22 1.36(2) .
C21 H21 0.9300 .
C22 C23 1.45(2) .
C22 H22 0.9300 .
C23 C24 1.390(19) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.415(18) .
C25 C26 1.421(18) .
C26 C27 1.451(19) .
C26 H26 0.9300 .
C27 C28 1.30(2) .
C27 H27 0.9300 .
C28 C29 1.45(2) .
C28 H28 0.9300 .
C29 C30 1.37(2) .
C29 H29 0.9300 .
C30 H30 0.9300 .
