#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003318.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_2003318
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	591
_journal_page_last    	593
_publ_section_title
;
trans-[Ni(Me~3~Ph)(NHPh)(PMe~3~)~2~], A Monomeric Ni^II^--Amide Complex
;
_chemical_formula_moiety    	'C21 H35 N1 Ni1 P2'
_chemical_formula_sum            'C21 H35 N Ni P2'
_[local]_cod_chemical_formula_sum_orig 'C21 H35 N1 Ni1 P2'
_chemical_formula_weight    	422.15
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a    	12.491(1)
_cell_length_b    	12.368(1)
_cell_length_c    	15.655(1)
_cell_angle_alpha    	90
_cell_angle_beta    	109.72(1)
_cell_angle_gamma    	90
_cell_volume    	2276.7(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.232
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	32
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	11
_exptl_absorpt_coefficient_mu    	1.00
_cell_measurement_temperature    	293
_exptl_crystal_description    	'plates'
_exptl_crystal_size_max    	0.53
_exptl_crystal_size_mid    	0.38
_exptl_crystal_size_min    	0.15
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'orange'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Siemens P3m/V'
_diffrn_measurement_method    	'\w'
_exptl_absorpt_correction_type    	'analytical'
_exptl_absorpt_correction_T_min    	0.685
_exptl_absorpt_correction_T_max    	0.860
_diffrn_reflns_number    	5780
_reflns_number_total    	5248
_reflns_number_observed    	3285
_reflns_observed_criterion    	F>6\s(F)
_diffrn_reflns_av_R_equivalents    	0.0125
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	16
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	16
_diffrn_reflns_limit_l_min    	-20
_diffrn_reflns_limit_l_max    	19
_diffrn_standards_number    	4
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	3
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0445
_refine_ls_wR_factor_obs    	0.0478
_refine_ls_goodness_of_fit_obs    	1.36
_refine_ls_number_reflns    	3285
_refine_ls_number_parameters    	258
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/esd_max    	0.001
_refine_diff_density_max    	-0.29
_refine_diff_density_min    	-0.30
_refine_ls_extinction_method    	'none'
_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_U_iso_or_equiv
    Ni .46691(4) .15944(3) .16912(3) .0384(2)
    P1 .65065(8) .14007(8) .23537(7) .0511(4)
    P2 .28275(8) .17495(8) .10725(6) .0495(4)
    N .4715(3) .1380(3) .0482(2) .0482(14)
    C1 .4507(3) .1837(3) .2846(2) .0402(13)
    C2 .4276(3) .0982(3) .3355(2) .0473(14)
    C2' .4185(4) -.0153(3) .2998(3) .064(2)
    C3 .4055(3) .1182(4) .4154(3) .054(2)
    C4 .4023(3) .2216(3) .4474(2) .054(2)
    C4' .3693(4) .2435(4) .5302(3) .076(2)
    C5 .4257(3) .3053(3) .3986(3) .053(2)
    C6 .4493(3) .2886(3) .3186(2) .0443(13)
    C6' .4662(4) .3868(3) .2671(3) .063(2)
    C7 .5083(3) .2050(3) -.0045(2) .0403(12)
    C8 .5234(3) .1715(3) -.0853(2) .050(2)
    C9 .5574(4) .2422(3) -.1392(3) .060(2)
    C10 .5810(4) .3483(4) -.1142(3) .068(2)
    C11 .5681(4) .3831(3) -.0355(3) .064(2)
    C12 .5334(4) .3134(3) .0181(3) .056(2)
    C13 .7286(3) .0901(5) .1651(3) .089(2)
    C14 .7254(4) .2612(4) .2827(4) .105(2)
    C15 .6995(4) .0460(4) .3292(3) .075(2)
    C16 .2183(3) .0664(4) .0283(3) .078(2)
    C17 .2422(4) .2954(4) .0383(3) .077(2)
    C18 .1909(3) .1802(4) .1759(3) .078(2)
    H .454(3) .077(3) 0.028(2) .044(10)
    H2'a .4362 -.016350 .2447 .08
    H2'b .34258 -.04176 .28789 .08
    H2'c .47124 -.06063 .34416 .08
    H3 .385(3) .058(3) .448(2) .048(10)
    H4'a .35636 .17588 .55529 .08
    H4'b .30115 .28615 .51365 .08
    H4'c .42969 .28173 .57459 .08
    H5 .430(3) .376(3) .420(2) .043(9)
    H6'a .48194 .36413 .21388 .08
    H6'b .52899 .42859 .30519 .08
    H6'c .3985 .43011 .24956 .08
    H8 .509(2) .098(3) -.105(2) .041(9)
    H9 .567(3) .218(3) -.195(2) .062(11)
    H10 .602(3) .391(3) -.157(3) .073(12)
    H11 .586(3) .455(3) -.014(2) .061(11)
    H12 .525(3) .339(3) .066(2) .051(10)
    H13a .71105 .1334 .11121 .08
    H13b .70733 .01639 .14861 .08
    H13c .8088 .09372 .19798 .08
    H14a .69011 .29452 .32179 .08
    H14b .72317 0.31011 .23445 .08
    H14c .80306 .24415 .31689 .08
    H15a .66441 .06312 .37347 .08347
    H15b .78065 .0511 .35666 .08
    H15c .67917 -.02623 .30729 .08
    H16a .26019 .05582 -.01236 .08
    H16b .14113 .08524 -.00581 .08
    H16c .21925 .00082 .06143 .08
    H17a .28634 .30069 -.00121 .08
    H17b .25597 .35781 .07705 .08
    H17c .1629 .29187 .00273 .08
    H18a .21726 .2356 .22112 .08
    H18b .19257 .1116 .20512 .08
    H18c .11445 .19603 .13787 .08
_cod_database_code 2003318