#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000124.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_4000124
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010681c
_journal_year                    2002
_chemical_formula_moiety         '[Ni(4-PhPy)2(DBM)2]*(o-xylene)'
_chemical_formula_sum            'C60 H50 N2 Ni O4'
_chemical_formula_weight         921.73
_chemical_name_common
;
Bis(dibenzoylmethanato)bis-
(4-phenylpyridine)nickel(II), clathrate with o-xylene 1:1
;
_chemical_name_systematic
;
 Bis(1,3-diphenyl-1,3-propanediono)bis(4-phenylpyridine)nickel(II),
clathrate with o-xylene 1:1
;
_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                80.95(1)
_cell_angle_beta                 68.68(1)
_cell_angle_gamma                75.90(1)
_cell_formula_units_Z            2
_cell_length_a                   11.321(2)
_cell_length_b                   13.989(2)
_cell_length_c                   16.460(3)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      1.5
_cell_volume                     2348.4(7)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27982
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.7164
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         12050
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                8457
_reflns_number_total             12050
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0513P)^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^)+(0.0513P)^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_original_sg_symbol_H-M      P-1
_cod_database_code               4000124
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.47044(2) 0.176330(15) 0.286460(14) 0.02492(7) Uani 1 d . . .
O1 O 0.63557(11) 0.12735(9) 0.31617(7) 0.0304(3) Uani 1 d . . .
C1 C 0.73198(16) 0.06672(12) 0.27364(11) 0.0281(4) Uani 1 d . . .
C11 C 0.83896(17) 0.03110(14) 0.31192(11) 0.0325(4) Uani 1 d . . .
C12 C 0.8742(2) 0.09836(16) 0.34795(13) 0.0419(5) Uani 1 d . . .
H12 H 0.8324 0.1660 0.3473 0.050 Uiso 1 calc R . .
C13 C 0.9711(2) 0.0661(2) 0.38513(14) 0.0542(6) Uani 1 d . . .
H13 H 0.9971 0.1123 0.4084 0.065 Uiso 1 calc R . .
C14 C 1.0288(2) -0.0320(2) 0.38829(15) 0.0591(7) Uani 1 d . . .
H14 H 1.0932 -0.0538 0.4151 0.071 Uiso 1 calc R . .
C15 C 0.9942(2) -0.09895(19) 0.35293(15) 0.0589(6) Uani 1 d . . .
H15 H 1.0341 -0.1669 0.3557 0.071 Uiso 1 calc R . .
C16 C 0.90098(19) -0.06720(16) 0.31311(14) 0.0446(5) Uani 1 d . . .
H16 H 0.8796 -0.1131 0.2866 0.053 Uiso 1 calc R . .
C2 C 0.75136(17) 0.03126(13) 0.19297(11) 0.0310(4) Uani 1 d . . .
H2 H 0.8259 -0.0186 0.1706 0.037 Uiso 1 calc R . .
O3 O 0.55857(11) 0.11974(8) 0.16917(7) 0.0273(3) Uani 1 d . . .
C3 C 0.66947(16) 0.06376(11) 0.14344(11) 0.0255(3) Uani 1 d . . .
C31 C 0.71284(16) 0.03644(12) 0.05081(11) 0.0265(3) Uani 1 d . . .
C32 C 0.83896(17) -0.01082(13) 0.00517(12) 0.0339(4) Uani 1 d . . .
H32 H 0.9002 -0.0326 0.0346 0.041 Uiso 1 calc R . .
C33 C 0.87533(19) -0.02610(15) -0.08235(13) 0.0429(5) Uani 1 d . . .
H33 H 0.9616 -0.0577 -0.1125 0.051 Uiso 1 calc R . .
C34 C 0.7887(2) 0.00374(15) -0.12636(13) 0.0444(5) Uani 1 d . . .
H34 H 0.8147 -0.0065 -0.1866 0.053 Uiso 1 calc R . .
C35 C 0.6630(2) 0.04882(16) -0.08187(13) 0.0478(5) Uani 1 d . . .
H35 H 0.6018 0.0689 -0.1114 0.057 Uiso 1 calc R . .
C36 C 0.62598(19) 0.06476(14) 0.00567(12) 0.0383(4) Uani 1 d . . .
H36 H 0.5392 0.0958 0.0355 0.046 Uiso 1 calc R . .
O4 O 0.30679(11) 0.22398(8) 0.25589(7) 0.0290(3) Uani 1 d . . .
C4 C 0.19661(16) 0.25920(12) 0.30814(11) 0.0281(4) Uani 1 d . . .
C41 C 0.08808(17) 0.28526(13) 0.27112(12) 0.0316(4) Uani 1 d . . .
C42 C 0.10533(18) 0.24317(14) 0.19568(12) 0.0357(4) Uani 1 d . . .
H42 H 0.1827 0.1969 0.1704 0.043 Uiso 1 calc R . .
C43 C 0.0107(2) 0.26785(16) 0.15665(14) 0.0480(5) Uani 1 d . . .
H43 H 0.0236 0.2384 0.1050 0.058 Uiso 1 calc R . .
C44 C -0.1018(2) 0.33493(18) 0.19269(15) 0.0559(6) Uani 1 d . . .
H44 H -0.1668 0.3516 0.1662 0.067 Uiso 1 calc R . .
C45 C -0.1196(2) 0.37754(19) 0.26690(15) 0.0598(7) Uani 1 d . . .
H45 H -0.1967 0.4244 0.2914 0.072 Uiso 1 calc R . .
C46 C -0.02585(19) 0.35283(16) 0.30655(14) 0.0470(5) Uani 1 d . . .
H46 H -0.0397 0.3823 0.3583 0.056 Uiso 1 calc R . .
C5 C 0.16895(17) 0.27654(13) 0.39596(11) 0.0330(4) Uani 1 d . . .
H5 H 0.0806 0.2982 0.4298 0.040 Uiso 1 calc R . .
O6 O 0.38043(11) 0.23181(8) 0.40436(7) 0.0280(3) Uani 1 d . . .
C6 C 0.25984(16) 0.26463(12) 0.43741(11) 0.0275(4) Uani 1 d . . .
C61 C 0.21494(17) 0.29277(14) 0.52973(11) 0.0338(4) Uani 1 d . . .
C62 C 0.1000(2) 0.35825(17) 0.56758(14) 0.0513(6) Uani 1 d . . .
H62 H 0.0441 0.3866 0.5351 0.062 Uiso 1 calc R . .
C63 C 0.0666(2) 0.3825(2) 0.65332(16) 0.0714(8) Uani 1 d . . .
H63 H -0.0121 0.4273 0.6789 0.086 Uiso 1 calc R . .
C64 C 0.1464(2) 0.3419(2) 0.70075(15) 0.0761(9) Uani 1 d . . .
H64 H 0.1229 0.3588 0.7591 0.091 Uiso 1 calc R . .
C65 C 0.2595(2) 0.2776(2) 0.66474(14) 0.0627(7) Uani 1 d . . .
H65 H 0.3145 0.2497 0.6980 0.075 Uiso 1 calc R . .
C66 C 0.2944(2) 0.25261(16) 0.57969(12) 0.0438(5) Uani 1 d . . .
H66 H 0.3734 0.2076 0.5551 0.053 Uiso 1 calc R . .
N7 N 0.52880(13) 0.31236(10) 0.22918(9) 0.0282(3) Uani 1 d . . .
C71 C 0.51426(17) 0.38534(13) 0.27825(11) 0.0316(4) Uani 1 d . . .
H71 H 0.4822 0.3737 0.3401 0.038 Uiso 1 calc R . .
C72 C 0.54362(17) 0.47641(13) 0.24317(11) 0.0323(4) Uani 1 d . . .
H72 H 0.5316 0.5256 0.2808 0.039 Uiso 1 calc R . .
C73 C 0.59083(16) 0.49666(13) 0.15277(11) 0.0285(4) Uani 1 d . . .
C74 C 0.60827(17) 0.42006(13) 0.10251(11) 0.0320(4) Uani 1 d . . .
H74 H 0.6426 0.4290 0.0405 0.038 Uiso 1 calc R . .
C75 C 0.57588(17) 0.33098(13) 0.14232(11) 0.0315(4) Uani 1 d . . .
H75 H 0.5876 0.2803 0.1062 0.038 Uiso 1 calc R . .
C76 C 0.61744(17) 0.59501(13) 0.11232(12) 0.0312(4) Uani 1 d . . .
C77 C 0.6535(2) 0.65674(15) 0.15395(13) 0.0425(5) Uani 1 d . . .
H77 H 0.6620 0.6355 0.2097 0.051 Uiso 1 calc R . .
C78 C 0.6771(2) 0.74840(15) 0.11520(14) 0.0482(5) Uani 1 d . . .
H78 H 0.7020 0.7895 0.1442 0.058 Uiso 1 calc R . .
C79 C 0.6647(2) 0.78045(14) 0.03445(13) 0.0414(5) Uani 1 d . . .
H79 H 0.6810 0.8435 0.0080 0.050 Uiso 1 calc R . .
C7X C 0.62868(19) 0.72097(14) -0.00780(13) 0.0394(4) Uani 1 d . . .
H7X H 0.6205 0.7427 -0.0635 0.047 Uiso 1 calc R . .
C7Y C 0.60451(18) 0.62943(13) 0.03119(12) 0.0355(4) Uani 1 d . . .
H7Y H 0.5785 0.5891 0.0021 0.043 Uiso 1 calc R . .
N8 N 0.41535(14) 0.03888(10) 0.34080(9) 0.0302(3) Uani 1 d . . .
C81 C 0.40388(18) 0.00365(13) 0.42375(12) 0.0344(4) Uani 1 d . . .
H81 H 0.4119 0.0452 0.4611 0.041 Uiso 1 calc R . .
C82 C 0.38120(18) -0.08904(13) 0.45730(12) 0.0341(4) Uani 1 d . . .
H82 H 0.3739 -0.1099 0.5164 0.041 Uiso 1 calc R . .
C83 C 0.36885(17) -0.15234(13) 0.40513(12) 0.0313(4) Uani 1 d . . .
C84 C 0.38067(18) -0.11547(14) 0.31874(12) 0.0370(4) Uani 1 d . . .
H84 H 0.3738 -0.1555 0.2798 0.044 Uiso 1 calc R . .
C85 C 0.40225(18) -0.02139(14) 0.29058(12) 0.0352(4) Uani 1 d . . .
H85 H 0.4082 0.0021 0.2321 0.042 Uiso 1 calc R . .
C86 C 0.34572(18) -0.25387(13) 0.43737(12) 0.0348(4) Uani 1 d . . .
C87 C 0.38808(19) -0.30606(14) 0.50413(13) 0.0411(5) Uani 1 d . . .
H87 H 0.4291 -0.2757 0.5313 0.049 Uiso 1 calc R . .
C88 C 0.3709(2) -0.40191(15) 0.53128(14) 0.0466(5) Uani 1 d . . .
H88 H 0.4022 -0.4373 0.5760 0.056 Uiso 1 calc R . .
C89 C 0.3089(2) -0.44676(15) 0.49450(15) 0.0481(5) Uani 1 d . . .
H89 H 0.2974 -0.5126 0.5138 0.058 Uiso 1 calc R . .
C8X C 0.2637(2) -0.39548(15) 0.42958(15) 0.0488(5) Uani 1 d . . .
H8X H 0.2195 -0.4255 0.4045 0.059 Uiso 1 calc R . .
C8Y C 0.28282(19) -0.29971(15) 0.40079(14) 0.0422(5) Uani 1 d . . .
H8Y H 0.2525 -0.2650 0.3554 0.051 Uiso 1 calc R . .
C7A C 0.7348(5) 0.3104(4) -0.1826(4) 0.047(2) Uani 0.2201(19) d PDU A -1
H7A1 H 0.6487 0.3062 -0.1402 0.071 Uiso 0.2201(19) calc PR A -1
H7A2 H 0.7752 0.2472 -0.2093 0.071 Uiso 0.2201(19) calc PR A -1
H7A3 H 0.7266 0.3632 -0.2282 0.071 Uiso 0.2201(19) calc PR A -1
C8A C 0.7600(5) 0.5125(3) -0.1841(4) 0.039(2) Uani 0.2201(19) d PDU A -1
H8A1 H 0.6718 0.5355 -0.1447 0.059 Uiso 0.2201(19) calc PR A -1
H8A2 H 0.7566 0.4887 -0.2359 0.059 Uiso 0.2201(19) calc PR A -1
H8A3 H 0.8064 0.5672 -0.2020 0.059 Uiso 0.2201(19) calc PR A -1
C1A C 0.8179(3) 0.33264(18) -0.1366(2) 0.0472(4) Uiso 0.2201(19) d PGDU A -1
C2A C 0.8301(3) 0.42930(16) -0.1373(2) 0.0472(4) Uiso 0.2201(19) d PGDU A -1
C3A C 0.9065(3) 0.44949(17) -0.09496(18) 0.0472(4) Uiso 0.2201(19) d PGDU A -1
H3A H 0.9148 0.5156 -0.0954 0.057 Uiso 0.2201(19) calc PR A -1
C4A C 0.9708(3) 0.3730(2) -0.05195(18) 0.0472(4) Uiso 0.2201(19) d PGDU A -1
H4A H 1.0230 0.3868 -0.0230 0.057 Uiso 0.2201(19) calc PR A -1
C5A C 0.9586(3) 0.27635(19) -0.0512(2) 0.0472(4) Uiso 0.2201(19) d PGDU A -1
H5A H 1.0025 0.2241 -0.0218 0.057 Uiso 0.2201(19) calc PR A -1
C6A C 0.8822(3) 0.25616(15) -0.0936(2) 0.0472(4) Uiso 0.2201(19) d PGDU A -1
H6A H 0.8739 0.1901 -0.0931 0.057 Uiso 0.2201(19) calc PR A -1
C7B C 0.9639(3) 0.4359(2) -0.05309(19) 0.0649(13) Uani 0.557(2) d PGDU B -2
H7B1 H 0.9232 0.4236 0.0102 0.097 Uiso 0.557(2) calc PR B -2
H7B2 H 0.9723 0.5052 -0.0668 0.097 Uiso 0.557(2) calc PR B -2
H7B3 H 1.0499 0.3930 -0.0726 0.097 Uiso 0.557(2) calc PR B -2
C8B C 0.9325(4) 0.22985(17) -0.0569(2) 0.067(3) Uani 0.557(2) d PGDU B -2
H8B1 H 0.9206 0.1690 -0.0726 0.101 Uiso 0.557(2) calc PR B -2
H8B2 H 0.8947 0.2334 0.0066 0.101 Uiso 0.557(2) calc PR B -2
H8B3 H 1.0252 0.2299 -0.0760 0.101 Uiso 0.557(2) calc PR B -2
C1B C 0.88067(18) 0.41414(15) -0.09973(12) 0.0472(4) Uiso 0.557(2) d PGDU B -2
C2B C 0.8659(2) 0.31883(13) -0.10161(14) 0.0472(4) Uiso 0.557(2) d PGDU B -2
C3B C 0.7886(2) 0.30278(13) -0.14516(16) 0.0472(4) Uiso 0.557(2) d PGDU B -2
H3B H 0.7785 0.2376 -0.1464 0.057 Uiso 0.557(2) calc PR B -2
C4B C 0.7261(2) 0.38204(18) -0.18684(16) 0.0472(4) Uiso 0.557(2) d PGDU B -2
H4B H 0.6733 0.3711 -0.2166 0.057 Uiso 0.557(2) calc PR B -2
C5B C 0.7409(2) 0.47736(15) -0.18496(17) 0.0472(4) Uiso 0.557(2) d PGDU B -2
H5B H 0.6982 0.5315 -0.2134 0.057 Uiso 0.557(2) calc PR B -2
C6B C 0.8182(2) 0.49341(12) -0.14141(16) 0.0472(4) Uiso 0.557(2) d PGDU B -2
H6B H 0.8283 0.5585 -0.1401 0.057 Uiso 0.557(2) calc PR B -2
C7C C 0.9363(9) 0.2279(4) -0.0589(7) 0.072(7) Uani 0.237(2) d PDU C -3
H7C1 H 0.8684 0.2054 -0.0079 0.108 Uiso 0.237(2) calc PR C -3
H7C2 H 1.0103 0.2297 -0.0421 0.108 Uiso 0.237(2) calc PR C -3
H7C3 H 0.9641 0.1822 -0.1049 0.108 Uiso 0.237(2) calc PR C -3
C8C C 0.7547(8) 0.2560(4) -0.1537(6) 0.061(3) Uani 0.237(2) d PDU C -3
H8C1 H 0.6890 0.2793 -0.1820 0.091 Uiso 0.237(2) calc PR C -3
H8C2 H 0.7179 0.2194 -0.0978 0.091 Uiso 0.237(2) calc PR C -3
H8C3 H 0.8293 0.2125 -0.1918 0.091 Uiso 0.237(2) calc PR C -3
C1C C 0.8839(5) 0.3305(3) -0.0928(4) 0.0472(4) Uiso 0.237(2) d PGDU C -3
C2C C 0.7976(5) 0.3438(3) -0.1378(3) 0.0472(4) Uiso 0.237(2) d PGDU C -3
C3C C 0.7499(5) 0.4381(3) -0.1686(4) 0.0472(4) Uiso 0.237(2) d PGDU C -3
H3C H 0.6910 0.4472 -0.1994 0.057 Uiso 0.237(2) calc PR C -3
C4C C 0.7885(6) 0.5192(3) -0.1544(4) 0.0472(4) Uiso 0.237(2) d PGDU C -3
H4C H 0.7560 0.5837 -0.1755 0.057 Uiso 0.237(2) calc PR C -3
C5C C 0.8748(6) 0.5060(3) -0.1094(4) 0.0472(4) Uiso 0.237(2) d PGDU C -3
H5C H 0.9012 0.5614 -0.0997 0.057 Uiso 0.237(2) calc PR C -3
C6C C 0.9225(6) 0.4116(3) -0.0786(4) 0.0472(4) Uiso 0.237(2) d PGDU C -3
H6C H 0.9814 0.4025 -0.0478 0.057 Uiso 0.237(2) calc PR C -3
