#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003373.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_2003373
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	598
_journal_page_last    	600
_publ_section_title
;
trans-Bis(O,O'-diethyldithiophosphato-\kS,S')bis(isoquinoline-\kN)nickel(II)
;
_chemical_formula_moiety    	'C26 H34 N2 Ni O4 P2 S4'
_chemical_formula_sum            'C26 H34 N2 Ni O4 P2 S4'
_[local]_cod_chemical_formula_sum_orig 'C26 H34 N2 O4 P2 S4 Ni'
_chemical_formula_weight    	687.45
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.997(4)
_cell_length_b    	9.746(6)
_cell_length_c    	10.979(2)
_cell_angle_alpha    	78.87(3)
_cell_angle_beta    	70.26(3)
_cell_angle_gamma    	79.48(4)
_cell_volume    	783.8(2)
_cell_formula_units_Z    	1
_exptl_crystal_density_diffrn    	1.46
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	13.97
_cell_measurement_theta_max    	14.93
_exptl_absorpt_coefficient_mu    	1.011
_cell_measurement_temperature    	296
_exptl_crystal_description    	prisms
_exptl_crystal_size_max    	0.42
_exptl_crystal_size_mid    	0.34
_exptl_crystal_size_min    	0.28
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'grey-green'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type
; empirical (DIFABS; Walker & Stuart, 1983)
;
_exptl_absorpt_correction_T_min    	0.915
_exptl_absorpt_correction_T_max    	1.045
_diffrn_reflns_number    	3668
_reflns_number_total    	3415
_reflns_number_observed    	2771
_reflns_observed_criterion    	'I > 3\s(I)'
_diffrn_reflns_av_R_equivalents    	0.019
_diffrn_reflns_theta_max    	27
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	-12
_diffrn_reflns_limit_k_max    	12
_diffrn_reflns_limit_l_min    	-14
_diffrn_reflns_limit_l_max    	14
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	1.5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.049
_refine_ls_wR_factor_obs    	0.066
_refine_ls_goodness_of_fit_obs    	1.84
_refine_ls_number_reflns    	2771
_refine_ls_number_parameters    	178
_refine_ls_hydrogen_treatment    	'noref; C---H = 0.95\%A'
_refine_ls_weighting_scheme    	'1/\s^2^(F)'
_refine_ls_shift/esd_max    	0.18
_refine_diff_density_max    	0.44
_refine_diff_density_min    	-0.62
_refine_ls_extinction_method    	?
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	IntTabIV
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Ni 1.0000 0 1.0000 3.33(4)
    S(1) .9410(1) -.0975(1) .8241(1) 4.44(7)
    S(2) 1.2913(1) .0331(1) .8228(1) 4.20(6)
    P 1.1573(1) -.0098(1) .7162(1) 3.94(6)
    O(1) 1.0917(3) .1261(3) .6295(3) 5.2(2)
    O(2) 1.2941(4) -.1028(3) .6126(3) 5.6(2)
    N .8865(3) .2033(3) .9356(3) 3.6(2)
    C(1) .9672(4) .3211(3) .9228(3) 3.7(2)
    C(2) .8971(5) .4527(3) .8852(2) 3.8(2)
    C(3) .7375(4) .2227(4) .9075(3) 3.9(2)
    C(4) .6509(5) .6099(4) .8186(4) 4.5(3)
    C(5) .4949(5) .6223(4) .7915(4) 4.9(3)
    C(6) .4159(5) .5019(5) .7997(4) 5.1(3)
    C(7) .4928(5) .3710(4) .8360(4) 4.6(3)
    C(8) .6532(4) .3555(3) .8655(3) 3.5(2)
    C(9) .7356(4) .4753(4) .8558(3) 3.5(2)
    C(11) 1.2205(7) .2114(6) .5341(5) 7.6(4)
    C(12) 1.180(4) .3529(7) .5518(6) 9.3(6)
    C(21) 1.2406(9) -.1355(8) .5071(6) 9.6(6)
    C(22) 1.279(1) -.2775(8) .4956(8) 10.7(8)
    H(1) 1.0772 .3091 .9413 4.8
    H(2) .9572 .5307 .8787 4.9
    H(3) .6814 .1419 .9157 4.9
    H(4) .7033 .6919 .8126 5.7
    H(5) .4387 .7127 .7667 6.3
    H(6) .3073 .5124 .7796 6.5
    H(7) .4382 .2902 .8411 5.9
    H(8) 1.3360 .1774 .5420 9.1
    H(9) 1.2207 .2038 .4490 9.1
    H(10) 1.2677 .4055 .4889 10.7
    H(11) 1.0654 .3889 .5416 10.7
    H(12) 1.1769 .3617 .6372 10.7
    H(13) 1.1154 -.1089 .5252 13.4
    H(14) 1.3026 -.0833 .4272 13.4
    H(15) 1.2157 -.3302 .5741 15.5
    H(16) 1.2451 -.2934 .4250 15.5
    H(17) 1.4045 -.3052 .4784 15.5
_cod_database_code 2003373