#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008915.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_7008915
loop_
_publ_author_name
'Nevondo, Funzani A.'
'Crouch, Andrew M.'
'Darkwa, James'
_publ_section_title
;
 Synthesis and characterisation of thiolato Schiff base nickel(II)
 complexes. X-Ray structures of
 Ni(η5-C5H5)(PPh3)(SC6H4NCHC6H4Br-4') and
 Ni(η5-C5H5)(PBu3)(SC6H4NCHC6H4CH3-4') ‡
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              43
_journal_paper_doi               10.1039/a906949f
_journal_year                    2000
_chemical_formula_sum            'C36 H29 Br N Ni P S'
_chemical_formula_weight         677.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8322(5)
_cell_length_b                   14.8477(7)
_cell_length_c                   19.7415(9)
_cell_measurement_temperature    296(2)
_cell_volume                     3095.0(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17906
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.063
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1384
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.971
_refine_ls_goodness_of_fit_obs   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_obs          0.0525
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1568
_refine_ls_wR_factor_obs         0.1363
_reflns_number_observed          4866
_reflns_number_total             6929
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a906949f.txt
_cod_data_source_block           jd3_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7008915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.43203(4) 0.28509(3) 0.12413(2) 0.03748(15) Uani 1 d . .
Br1 Br 1.05952(5) 0.67542(4) 0.75715(2) 0.0750(2) Uani 1 d . .
P1 P 0.26839(8) 0.35731(6) 0.06957(4) 0.0382(2) Uani 1 d . .
S1 S 0.36761(10) 0.29383(8) 0.22112(5) 0.0539(3) Uani 1 d . .
N1 N 0.7306(3) 0.4756(2) 0.4555(2) 0.0538(8) Uani 1 d . .
C1 C 0.9527(4) 0.6128(3) 0.6826(2) 0.0489(9) Uani 1 d . .
C2 C 0.9856(5) 0.6073(4) 0.6193(2) 0.0688(14) Uani 1 d . .
H2 H 1.0527(41) 0.6372(30) 0.6136(21) 0.055(12) Uiso 1 d . .
C3 C 0.9046(5) 0.5653(3) 0.5646(2) 0.0613(12) Uani 1 d . .
H3 H 0.9297(38) 0.5554(28) 0.5229(23) 0.058(12) Uiso 1 d . .
C4 C 0.7937(4) 0.5277(3) 0.5729(2) 0.0453(8) Uani 1 d . .
C5 C 0.7641(5) 0.5316(4) 0.6374(2) 0.0625(12) Uani 1 d . .
H5 H 0.6904(45) 0.5129(34) 0.6449(24) 0.074(15) Uiso 1 d . .
C6 C 0.8444(5) 0.5750(3) 0.6920(2) 0.0633(12) Uani 1 d . .
H6 H 0.8193(41) 0.5829(31) 0.7313(25) 0.067(13) Uiso 1 d . .
C7 C 0.7056(4) 0.4842(3) 0.5145(2) 0.0496(9) Uani 1 d . .
H7 H 0.6268(43) 0.4645(30) 0.5223(23) 0.067(14) Uiso 1 d . .
C8 C 0.6420(4) 0.4319(3) 0.4010(2) 0.0462(9) Uani 1 d . .
C9 C 0.6514(4) 0.4493(3) 0.3334(2) 0.0578(11) Uani 1 d . .
H9 H 0.7053(52) 0.4959(40) 0.3254(28) 0.096(18) Uiso 1 d . .
C10 C 0.5701(4) 0.4093(3) 0.2776(2) 0.0552(11) Uani 1 d . .
H10 H 0.5723(37) 0.4235(27) 0.2379(22) 0.050(11) Uiso 1 d . .
C11 C 0.4791(4) 0.3487(3) 0.2872(2) 0.0450(8) Uani 1 d . .
C12 C 0.4729(4) 0.3290(3) 0.3556(2) 0.0532(10) Uani 1 d . .
H12 H 0.4115(44) 0.2904(31) 0.3610(24) 0.063(13) Uiso 1 d . .
C13 C 0.5519(4) 0.3708(3) 0.4110(2) 0.0526(10) Uani 1 d . .
H13 H 0.5415(38) 0.3575(28) 0.4578(22) 0.057(11) Uiso 1 d . .
C14 C 0.6202(4) 0.2959(4) 0.1116(3) 0.0659(12) Uani 1 d . .
H14 H 0.6635(45) 0.3507(35) 0.1210(24) 0.071(15) Uiso 1 d . .
C15 C 0.6123(4) 0.2327(4) 0.1620(3) 0.0663(13) Uani 1 d . .
H15 H 0.6545(41) 0.2344(30) 0.2080(24) 0.060(12) Uiso 1 d . .
C16 C 0.5349(5) 0.1600(4) 0.1307(3) 0.0688(13) Uani 1 d . .
H16 H 0.5130(54) 0.1145(39) 0.1552(28) 0.093(19) Uiso 1 d . .
C17 C 0.4878(5) 0.1801(4) 0.0631(3) 0.0645(13) Uani 1 d . .
H17 H 0.4361(41) 0.1462(31) 0.0301(24) 0.062(12) Uiso 1 d . .
C18 C 0.5369(4) 0.2656(4) 0.0498(3) 0.0650(13) Uani 1 d . .
H18 H 0.5219(49) 0.2908(34) 0.0121(28) 0.075(17) Uiso 1 d . .
C191 C 0.2650(4) 0.4695(3) 0.1069(2) 0.0475(9) Uani 1 d . .
C192 C 0.3734(5) 0.5209(3) 0.1148(3) 0.0691(13) Uani 1 d . .
H192 H 0.4377(48) 0.5004(37) 0.1046(28) 0.081(18) Uiso 1 d . .
C193 C 0.3829(5) 0.6050(3) 0.1454(3) 0.0777(15) Uani 1 d . .
H193 H 0.4622(52) 0.6399(40) 0.1531(28) 0.094(17) Uiso 1 d . .
C194 C 0.2839(5) 0.6358(4) 0.1716(3) 0.0775(15) Uani 1 d . .
H194 H 0.2863(49) 0.6953(37) 0.1982(28) 0.088(16) Uiso 1 d . .
C195 C 0.1749(6) 0.5875(3) 0.1633(3) 0.0719(14) Uani 1 d . .
H195 H 0.1050(49) 0.6091(36) 0.1776(26) 0.082(16) Uiso 1 d . .
C196 C 0.1642(5) 0.5028(3) 0.1303(2) 0.0599(11) Uani 1 d . .
H196 H 0.0840(44) 0.4714(32) 0.1236(23) 0.068(14) Uiso 1 d . .
C201 C 0.1163(3) 0.3019(3) 0.0678(2) 0.0425(8) Uani 1 d . .
C202 C 0.1123(4) 0.2237(3) 0.1052(2) 0.0504(9) Uani 1 d . .
H202 H 0.1851(37) 0.2011(25) 0.1364(20) 0.042(10) Uiso 1 d . .
C203 C -0.0021(5) 0.1791(3) 0.1012(3) 0.0600(11) Uani 1 d . .
H203 H -0.0015(41) 0.1257(31) 0.1322(21) 0.059(12) Uiso 1 d . .
C204 C -0.1118(4) 0.2126(4) 0.0597(3) 0.0647(13) Uani 1 d . .
H204 H -0.1830(40) 0.1808(25) 0.0573(19) 0.043(10) Uiso 1 d . .
C205 C -0.1082(4) 0.2900(4) 0.0223(3) 0.0669(13) Uani 1 d . .
H205 H -0.1784(45) 0.3128(30) -0.0080(24) 0.065(13) Uiso 1 d . .
C206 C 0.0041(4) 0.3348(3) 0.0255(2) 0.0560(10) Uani 1 d . .
H206 H 0.0116(49) 0.3994(36) 0.0026(26) 0.089(16) Uiso 1 d . .
C211 C 0.2548(3) 0.3789(3) -0.0232(2) 0.0448(8) Uani 1 d . .
C212 C 0.2323(6) 0.4616(4) -0.0538(3) 0.0752(14) Uani 1 d . .
H212 H 0.2129(35) 0.5051(27) -0.0278(20) 0.041(10) Uiso 1 d . .
C213 C 0.2140(7) 0.4719(5) -0.1256(3) 0.102(2) Uani 1 d . .
H213 H 0.1900(64) 0.5329(50) -0.1360(36) 0.128(24) Uiso 1 d . .
C214 C 0.2239(6) 0.3997(5) -0.1657(3) 0.095(2) Uani 1 d . .
H214 H 0.2360(56) 0.4026(40) -0.2097(34) 0.108(20) Uiso 1 d . .
C215 C 0.2463(6) 0.3161(4) -0.1374(2) 0.0777(15) Uani 1 d . .
H215 H 0.2569(52) 0.2565(45) -0.1667(30) 0.111(21) Uiso 1 d . .
C216 C 0.2608(5) 0.3058(3) -0.0658(2) 0.0604(11) Uani 1 d . .
H216 H 0.2652(49) 0.2442(40) -0.0472(27) 0.089(17) Uiso 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 '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
C18 Ni C15 65.3(2) . . ?
C18 Ni C14 39.7(2) . . ?
C15 Ni C14 38.5(2) . . ?
C18 Ni C17 39.5(2) . . ?
C15 Ni C17 64.5(2) . . ?
C14 Ni C17 65.7(2) . . ?
C18 Ni P1 103.7(2) . . ?
C15 Ni P1 166.4(2) . . ?
C14 Ni P1 127.9(2) . . ?
C17 Ni P1 112.77(14) . . ?
C18 Ni C16 64.1(2) . . ?
C15 Ni C16 39.1(2) . . ?
C14 Ni C16 64.7(2) . . ?
C17 Ni C16 36.7(2) . . ?
P1 Ni C16 145.04(14) . . ?
C18 Ni S1 164.79(15) . . ?
C15 Ni S1 99.53(15) . . ?
C14 Ni S1 127.14(15) . . ?
C17 Ni S1 136.4(2) . . ?
P1 Ni S1 91.18(4) . . ?
C16 Ni S1 105.1(2) . . ?
C191 P1 C211 103.8(2) . . ?
C191 P1 C201 108.5(2) . . ?
C211 P1 C201 100.8(2) . . ?
C191 P1 Ni 110.04(12) . . ?
C211 P1 Ni 117.55(13) . . ?
C201 P1 Ni 115.06(13) . . ?
C11 S1 Ni 112.04(13) . . ?
C7 N1 C8 119.8(4) . . ?
C6 C1 C2 120.6(4) . . ?
C6 C1 Br1 119.7(3) . . ?
C2 C1 Br1 119.7(3) . . ?
C1 C2 C3 119.3(4) . . ?
C4 C3 C2 120.8(4) . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 C7 121.2(3) . . ?
C5 C4 C7 119.8(4) . . ?
C4 C5 C6 120.1(4) . . ?
C1 C6 C5 120.1(4) . . ?
N1 C7 C4 122.3(4) . . ?
C13 C8 C9 117.9(3) . . ?
C13 C8 N1 124.7(3) . . ?
C9 C8 N1 117.4(4) . . ?
C10 C9 C8 121.1(4) . . ?
C11 C10 C9 121.2(4) . . ?
C10 C11 C12 117.3(3) . . ?
C10 C11 S1 126.3(3) . . ?
C12 C11 S1 116.4(3) . . ?
C13 C12 C11 121.2(4) . . ?
C12 C13 C8 121.1(3) . . ?
C15 C14 C18 105.9(5) . . ?
C15 C14 Ni 69.4(3) . . ?
C18 C14 Ni 68.4(3) . . ?
C14 C15 C16 109.2(5) . . ?
C14 C15 Ni 72.1(3) . . ?
C16 C15 Ni 73.3(3) . . ?
C17 C16 C15 108.4(5) . . ?
C17 C16 Ni 70.9(3) . . ?
C15 C16 Ni 67.5(3) . . ?
C16 C17 C18 107.8(5) . . ?
C16 C17 Ni 72.3(3) . . ?
C18 C17 Ni 67.6(2) . . ?
C14 C18 C17 108.4(5) . . ?
C14 C18 Ni 71.9(3) . . ?
C17 C18 Ni 72.9(3) . . ?
C196 C191 C192 119.0(4) . . ?
C196 C191 P1 123.7(3) . . ?
C192 C191 P1 117.2(3) . . ?
C191 C192 C193 121.9(5) . . ?
C194 C193 C192 118.6(5) . . ?
C195 C194 C193 120.7(5) . . ?
C194 C195 C196 120.4(5) . . ?
C191 C196 C195 119.2(5) . . ?
C202 C201 C206 119.0(4) . . ?
C202 C201 P1 120.1(3) . . ?
C206 C201 P1 120.8(3) . . ?
C201 C202 C203 120.2(4) . . ?
C204 C203 C202 120.0(5) . . ?
C205 C204 C203 119.9(4) . . ?
C204 C205 C206 120.8(5) . . ?
C205 C206 C201 120.0(5) . . ?
C212 C211 C216 117.7(4) . . ?
C212 C211 P1 124.5(3) . . ?
C216 C211 P1 117.8(3) . . ?
C211 C212 C213 121.2(5) . . ?
C214 C213 C212 119.8(6) . . ?
C213 C214 C215 120.8(5) . . ?
C214 C215 C216 119.1(5) . . ?
C211 C216 C215 121.3(5) . . ?
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
Ni C18 2.067(4) . ?
Ni C15 2.080(4) . ?
Ni C14 2.114(5) . ?
Ni C17 2.138(4) . ?
Ni P1 2.1447(10) . ?
Ni C16 2.156(5) . ?
Ni S1 2.1834(10) . ?
Br1 C1 1.900(4) . ?
P1 C191 1.826(4) . ?
P1 C211 1.833(4) . ?
P1 C201 1.835(4) . ?
S1 C11 1.766(4) . ?
N1 C7 1.261(5) . ?
N1 C8 1.427(4) . ?
C1 C6 1.350(6) . ?
C1 C2 1.376(6) . ?
C2 C3 1.380(6) . ?
C3 C4 1.368(6) . ?
C4 C5 1.382(6) . ?
C4 C7 1.471(5) . ?
C5 C6 1.383(6) . ?
C8 C13 1.379(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.383(6) . ?
C10 C11 1.379(6) . ?
C11 C12 1.398(5) . ?
C12 C13 1.377(5) . ?
C14 C15 1.384(7) . ?
C14 C18 1.419(7) . ?
C15 C16 1.420(7) . ?
C16 C17 1.353(7) . ?
C17 C18 1.422(8) . ?
C191 C196 1.370(6) . ?
C191 C192 1.380(6) . ?
C192 C193 1.381(6) . ?
C193 C194 1.369(7) . ?
C194 C195 1.359(7) . ?
C195 C196 1.408(7) . ?
C201 C202 1.382(6) . ?
C201 C206 1.400(5) . ?
C202 C203 1.393(6) . ?
C203 C204 1.377(7) . ?
C204 C205 1.372(8) . ?
C205 C206 1.375(6) . ?
C211 C212 1.367(6) . ?
C211 C216 1.384(6) . ?
C212 C213 1.394(8) . ?
C213 C214 1.351(9) . ?
C214 C215 1.362(8) . ?
C215 C216 1.394(6) . ?
