#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000570.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_2000570
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1888
_journal_page_last  1894
_publ_section_title
;
Dimeric Nickel(II) Carboxylates and a Silanecarboxylate,
[Ni(Me~3~CCOO)~2~(2,5-lutidine)]~2~,
[Ni(MePh~2~CCOO)~2~(quinoline)]~2~.2CHCl~3~,
[Ni(Me~2~PhCCOO)~2~(quinoline)]~2~,
[Ni(Me~3~CCOO)~2~(2-ethylpyridine)]~2~,
[Ni(Me~3~CCOO)~2~(2-picoline)]~2~ and
[Ni(MePh~2~SiCOO)~2~(Ph~3~P)]~2~.
;
loop_
_publ_author_name
 'Morooka, Mitsuo'
 'Ohba, Shigeru'
 'Nakashima, Michio'
 'Tokii, Tadashi'
 'Muto, Yoneichiro'
 'Kato, Michinobu'
 'Steward, Omar W.'
_chemical_name_systematic
; tetrakis(\m-methyldiphenylsilanecarboxylato-O,O')bis(triphenylphosphine)
  dinickel
;
_chemical_name_common  ?
_chemical_formula_moiety  'C92 H82 Ni2 O8 P2 Si4'
_chemical_formula_sum  'C92 H82 Ni2 O8 P2 Si4'
_chemical_formula_structural  '(Ni ((C H3) (C6 H5)2 Si C O2)2 (P (C6 H5)3))2'
_chemical_formula_weight  1607.3
_chemical_melting_point  ?
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/n 1'
_symmetry_space_group_name_Hall  -P_2yn
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  14.4610(10)
_cell_length_b  23.4320(10)
_cell_length_c  13.5420(10)
_cell_angle_alpha  90.00000
_cell_angle_beta  112.921(4)
_cell_angle_gamma  90.00000
_cell_volume  4226.4(4)
_cell_formula_units_Z  2
_cell_measurement_reflns_used  33
_cell_measurement_theta_min  12
_cell_measurement_theta_max  15
_cell_measurement_temperature  299
_exptl_crystal_description  prism
_exptl_crystal_colour  'dark green'
_exptl_crystal_size_max  0.60
_exptl_crystal_size_mid  0.50
_exptl_crystal_size_min  0.35
_exptl_crystal_density_diffrn  1.263
_exptl_crystal_density_meas  1.250(10)
_exptl_crystal_density_method  'flotation in n-butanol tetrachloromethane'
_exptl_crystal_F_000  1680
_exptl_absorpt_coefficient_mu  0.592
_exptl_absorpt_correction_type  'integration'
_exptl_absorpt_process_details  'Gauss numerical integration'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.84
_diffrn_ambient_temperature  299.0(10)
_diffrn_radiation_type  'Mo K\a'
_diffrn_radiation_wavelength  .71073
_diffrn_radiation_source  'Xray tube'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device  'Rigaku AFC-5 four-circle diffractometer'
_diffrn_measurement_method  '\q--2\q scan'
_diffrn_reflns_number  8385
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI  ?
_diffrn_reflns_theta_min  2.32
_diffrn_reflns_theta_max  27.5
_diffrn_reflns_limit_h_min  -18
_diffrn_reflns_limit_h_max  18
_diffrn_reflns_limit_k_min  -30
_diffrn_reflns_limit_k_max  0
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  17
_diffrn_reflns_reduction_process  ?
_diffrn_standards_number  5
_diffrn_standards_interval_count  100
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%  13.2
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?
_reflns_number_total  7989
_reflns_number_observed  4341
_reflns_observed_criterion  '|F~o~|>3\s(|F~o~|)'
_refine_ls_structure_factor_coef  F
_refine_ls_matrix_type  atomblock
_refine_ls_R_factor_all  ?
_refine_ls_R_factor_obs  .044
_refine_ls_wR_factor_all  ?
_refine_ls_wR_factor_obs  .035
_refine_ls_goodness_of_fit_all  ?
_refine_ls_goodness_of_fit_obs  2.666
_refine_ls_number_reflns  4341
_refine_ls_number_parameters  652
_refine_ls_number_restraints  0
_refine_ls_number_constraints  0
_refine_ls_hydrogen_treatment  refall
_refine_ls_weighting_scheme  'calc, w=1/\s'
_refine_ls_shift/esd_max  0.222
_refine_ls_shift/esd_mean  ?
_refine_diff_density_max  .420
_refine_diff_density_min  -.535
_refine_ls_extinction_method  none
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
 Ni .47838(4) .54671(2) .43614(5) .0304(2) Uani ? ? ? 1.00000
 P .42624(8) .63672(5) .35380(10)
           .0331(6) Uani ? ? ? 1.00000
 Si1 .18655(9) .49288(6) .49030(10)
          .0393(7) Uani ? ? ? 1.00000
 Si2 .60156(9) .61091(5) .79330(10)
          .0403(7) Uani ? ? ? 1.00000
 O11 .3472(2) .53080(10)
        .4481(2) .043(2) Uani ? ? ? 1.00000
 O12 .6198(2) .54430(10)
        .4426(2) .048(2) Uani ? ? ? 1.00000
 O21 .5333(2) .58310(10)
        .5813(2) .044(2) Uani ? ? ? 1.00000
 O22 .4373(2) .49280(10)
        .3107(2) .043(2) Uani ? ? ? 1.00000
 C1 .3987(3) .6876(2) .4402(3) .033(2) Uani ? ? ? 1.00000
 C2 .3470(3) .6686(2) .4993(4) .052(3) Uani ? ? ? 1.00000
 C3 .3169(4) .7056(2) .5613(4) .067(3) Uani ? ? ? 1.00000
 C4 .3394(4) .7628(2) .5638(4) .063(3) Uani ? ? ? 1.00000
 C5 .3897(4) .7817(2) .5057(4) .061(3) Uani ? ? ? 1.00000
 C6 .4186(3) .7460(2) .4430(4) .046(3) Uani ? ? ? 1.00000
 C7 .3131(3) .6383(2) .2309(3) .035(2) Uani ? ? ? 1.00000
 C8 .2580(3) .6877(2) .1959(4) .060(3) Uani ? ? ? 1.00000
 C9 .1728(3) .6880(2) .1044(4) .069(3) Uani ? ? ? 1.00000
 C10 .1394(3) .6399(2) .0459(4) .056(3) Uani ? ? ? 1.00000
 C11 .1923(3) .5908(2) .0785(4) .063(3) Uani ? ? ? 1.00000
 C12 .2797(3) .5895(2) .1723(4) .050(3) Uani ? ? ? 1.00000
 C13 .5217(3) .6702(2) .3177(3) .039(2) Uani ? ? ? 1.00000
 C14 .6103(3) .6883(2) .3980(4) .059(3) Uani ? ? ? 1.00000
 C15 .6867(4) .7105(2) .3732(5) .084(4) Uani ? ? ? 1.00000
 C16 .6774(4) .7156(3) .2700(5) .100(5) Uani ? ? ? 1.00000
 C17 .5924(4) .6973(3) .1896(5) .110(5) Uani ? ? ? 1.00000
 C18 .5143(4) .6753(2) .2141(4) .075(4) Uani ? ? ? 1.00000
 C101 .3215(3) .4941(2) .4993(3) .037(2) Uani ? ? ? 1.00000
 C102 .1891(3) .4721(2) .6219(4) .062(3) Uani ? ? ? 1.00000
 C103 .1185(3) .4371(2) .3891(4) .043(3) Uani ? ? ? 1.00000
 C104 .0248(3) .4447(2) .3085(4) .051(3) Uani ? ? ? 1.00000
 C105 -.0295(3) .4016(2) .2439(4) .072(3) Uani ? ? ? 1.00000
 C106 .0112(4) .3478(2) .2579(4) .080(4) Uani ? ? ? 1.00000
 C107 .1050(4) .3374(2) .3336(5) .087(4) Uani ? ? ? 1.00000
 C108 .1570(3) .3829(2) .3981(4) .071(3) Uani ? ? ? 1.00000
 C109 .1256(3) .5644(2) .4432(4) .044(3) Uani ? ? ? 1.00000
 C110 .1143(3) .5861(2) .3450(4) .061(3) Uani ? ? ? 1.00000
 C111 .0654(4) .6371(2) .3077(4) .077(4) Uani ? ? ? 1.00000
 C112 .0287(4) .6666(2) .3693(5) .099(4) Uani ? ? ? 1.00000
 C113 .0392(4) .6477(2) .4678(6) .107(5) Uani ? ? ? 1.00000
 C114 .0880(4) .5958(2) .5045(4) .068(4) Uani ? ? ? 1.00000
 C201 .5618(3) .5605(2) .6727(3) .033(2) Uani ? ? ? 1.00000
 C202 .6254(4) .6829(2) .7465(4) .080(3) Uani ? ? ? 1.00000
 C203 .7215(3) .5847(2) .8996(3) .037(2) Uani ? ? ? 1.00000
 C204 .7374(3) .5818(2) 1.0065(4) .055(3) Uani ? ? ? 1.00000
 C205 .8309(4) .5670(2) 1.0851(4) .065(3) Uani ? ? ? 1.00000
 C206 .9075(3) .5556(2) 1.0550(4) .063(3) Uani ? ? ? 1.00000
 C207 .8949(3) .5568(2) .9505(4) .057(3) Uani ? ? ? 1.00000
 C208 .8027(3) .5712(2) .8732(4) .050(3) Uani ? ? ? 1.00000
 C209 .4993(3) .6127(2) .8421(4) .067(3) Uani ? ? ? 1.00000
 C210 .4525(5) .5669(3) .8525(7) .176(7) Uani ? ? ? 1.00000
 C211 .3758(7) .5700(7) .8869(9) .39(2) Uani ? ? ? 1.00000
 C212 .3457(5) .6076(5) .9173(6) .260(10)
             Uani ? ? ? 1.00000
 C213 .3869(6) .6629(4) .9059(6) .217(8) Uani ? ? ? 1.00000
 C214 .4664(6) .6626(3) .8706(6) .160(7) Uani ? ? ? 1.00000
 H2 .335(2) .6370(10)
        .501(3) .040(10)
           Uiso ? ? ? 1.00000
 H3 .281(2) .6890(10)
        .599(3) .060(10)
           Uiso ? ? ? 1.00000
 H4 .316(2) .7840(10)
        .612(3) .060(10)
           Uiso calc C4 ? 1.00000
 H5 .404(3) .815(2) .508(3) .070(10)
           Uiso ? ? ? 1.00000
 H6 .454(2) .7560(10)
        .403(2) .030(10)
           Uiso ? ? ? 1.00000
 H8 .273(2) .7160(10)
        .233(3) .050(10)
           Uiso ? ? ? 1.00000
 H9 .138(2) .7150(10)
        .087(3) .030(10)
           Uiso ? ? ? 1.00000
 H10 .082(3) .6410(10)
      -.017(3) .060(10)
          Uiso ? ? ? 1.00000
 H11 .170(2) .5650(10)
      .040(3) .060(10)
            Uiso ? ? ? 1.00000
 H12 .318(2) .5510(10)
      .195(2) .030(10)
            Uiso ? ? ? 1.00000
 H14 .613(3) .685(2) .472(3) .070(10)
            Uiso calc C14 ? 1.00000
 H15 .736(3) .724(2) .423(3) .09(2) Uiso ? ? ? 1.00000
 H16 .734(3) .732(2) .250(4) .12(2) Uiso ? ? ? 1.00000
 H17 .586(3) .700(2) .121(3) .09(2) Uiso ? ? ? 1.00000
 H18 .458(2) .6650(10)
      .163(3) .070(10)
            Uiso ? ? ? 1.00000
 H1021 .225(3) .498(2) .678(3) .070(10)
           Uiso ? ? ? 1.00000
 H1022 .125(3) .462(2) .628(3) .080(10)
           Uiso ? ? ? 1.00000
 H1023 .225(3) .439(2) .645(3) .070(10)
           Uiso ? ? ? 1.00000
 H104 .001(2) .4800(10)
       .305(2) .020(9) Uiso ? ? ? 1.00000
 H105 -.091(3) .407(2) .189(3) .080(10)
           Uiso ? ? ? 1.00000
 H106 -.024(3) .324(2) .206(3) .09(2) Uiso ? ? ? 1.00000
 H107 .140(3) .300(2) .335(3) .11(2) Uiso ? ? ? 1.00000
 H108 .214(2) .3760(10)
       .443(3) .050(10)
          Uiso ? ? ? 1.00000
 H110 .140(2) .5690(10)
       .295(3) .050(10)
          Uiso ? ? ? 1.00000
 H111 .070(3) .645(2) .242(3) .070(10)
          Uiso ? ? ? 1.00000
 H112 -.012(3) .698(2) .347(3) .080(10)
           Uiso ? ? ? 1.00000
 H113 .009(3) .664(2) .505(4) .13(2) Uiso ? ? ? 1.00000
 H114 .100(2) .5860(10)
       .583(3) .040(10)
          Uiso ? ? ? 1.00000
 H2021 .646(2) .7030(10)
        .803(3) .060(10)
           Uiso ? ? ? 1.00000
 H2022 .573(3) .696(2) .691(3) .09(2) Uiso ? ? ? 1.00000
 H2023 .665(4) .687(3) .703(5) .26(3) Uiso ? ? ? 1.00000
 H204 .689(3) .582(2) 1.029(3) .070(10)
           Uiso ? ? ? 1.00000
 H205 .834(2) .5690(10)
       1.153(3) .040(10)
           Uiso ? ? ? 1.00000
 H206 .965(2) .550(2) 1.100(3) .070(10)
           Uiso ? ? ? 1.00000
 H207 .946(2) .5510(10)
       .926(3) .050(10)
          Uiso ? ? ? 1.00000
 H208 .791(2) .5730(10)
       .791(3) .050(10)
          Uiso ? ? ? 1.00000
 H210 .479(3) .526(2) .849(3) .080(10)
          Uiso calc C210 ? 1.00000
 H211 .359(5) .542(3) .895(6) .31(4) Uiso calc C211 ? 1.00000
 H212 .303(5) .610(3) .942(5) .26(3) Uiso calc C212 ? 1.00000
 H213 .384(3) .699(2) .921(3) .09(2) Uiso calc C213 ? 1.00000
 H214 .506(4) .692(2) .860(5) .19(3) Uiso calc C214 ? 1.00000