#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000098.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_4000098
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_moiety         '[Ni(2-MePy)2(DBM)2]'
_chemical_formula_sum            'C42 H36 N2 Ni O4'
_chemical_formula_weight         691.44
_chemical_name_common            Bis(dibenzoylmethanato)bis(2-methylpyridine)ni
_chemical_name_systematic
;
 Bis(1,3-diphenyl-1,3-propanediono)bis(2-methylpyridine)nickel(II), metastable f
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 110.970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7680(10)
_cell_length_b                   35.910(5)
_cell_length_c                   12.000(2)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_volume                     3528.1(9)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41746
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9135
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0444P)²+0.5157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                7106
_reflns_number_total             9135
_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^)+(0.0444P)^2^+0.5157P] 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^)+(0.0444P)^2^+0.5157P] 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      P21/n
_cod_database_code               4000098
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.04482(2) 0.122223(5) 0.302727(14) 0.02842(6) Uani 1 d . . .
O1 O -0.03902(13) 0.17073(3) 0.33882(8) 0.0341(2) Uani 1 d . . .
C1 C -0.08822(17) 0.19815(4) 0.26876(12) 0.0294(3) Uani 1 d . . .
C11 C -0.13132(18) 0.23218(4) 0.32406(13) 0.0330(3) Uani 1 d . . .
C12 C -0.0936(2) 0.23261(5) 0.44704(14) 0.0435(4) Uani 1 d . . .
H12 H -0.0335 0.2126 0.4942 0.052 Uiso 1 calc R . .
C13 C -0.1426(3) 0.26184(6) 0.50162(17) 0.0593(5) Uani 1 d . . .
H13 H -0.1157 0.2618 0.5857 0.071 Uiso 1 calc R . .
C14 C -0.2307(3) 0.29105(6) 0.43384(19) 0.0663(6) Uani 1 d . . .
H14 H -0.2657 0.3110 0.4710 0.080 Uiso 1 calc R . .
C15 C -0.2675(3) 0.29124(5) 0.31232(19) 0.0612(5) Uani 1 d . . .
H15 H -0.3273 0.3114 0.2658 0.073 Uiso 1 calc R . .
C16 C -0.2180(2) 0.26217(4) 0.25748(16) 0.0466(4) Uani 1 d . . .
H16 H -0.2434 0.2627 0.1736 0.056 Uiso 1 calc R . .
C2 C -0.1105(2) 0.19796(4) 0.14752(13) 0.0359(3) Uani 1 d . . .
H2 H -0.1347 0.2210 0.1060 0.043 Uiso 1 calc R . .
O3 O -0.05413(13) 0.13417(3) 0.12595(8) 0.0330(2) Uani 1 d . . .
C3 C -0.09991(17) 0.16609(4) 0.08241(12) 0.0308(3) Uani 1 d . . .
C31 C -0.14533(19) 0.16934(4) -0.05065(12) 0.0356(3) Uani 1 d . . .
C32 C -0.2458(3) 0.19756(5) -0.11752(15) 0.0573(5) Uani 1 d . . .
H32 H -0.2907 0.2153 -0.0792 0.069 Uiso 1 calc R . .
C33 C -0.2807(3) 0.19995(6) -0.23957(16) 0.0739(7) Uani 1 d . . .
H33 H -0.3483 0.2195 -0.2842 0.089 Uiso 1 calc R . .
C34 C -0.2179(3) 0.17414(6) -0.29631(15) 0.0632(6) Uani 1 d . . .
H34 H -0.2412 0.1760 -0.3798 0.076 Uiso 1 calc R . .
C35 C -0.1209(2) 0.14552(5) -0.23190(14) 0.0504(4) Uani 1 d . . .
H35 H -0.0788 0.1275 -0.2711 0.060 Uiso 1 calc R . .
C36 C -0.0851(2) 0.14319(4) -0.10939(13) 0.0393(3) Uani 1 d . . .
H36 H -0.0185 0.1234 -0.0654 0.047 Uiso 1 calc R . .
O4 O 0.12592(13) 0.07249(3) 0.26821(8) 0.0322(2) Uani 1 d . . .
C4 C 0.17398(16) 0.04556(4) 0.34028(12) 0.0287(3) Uani 1 d . . .
C41 C 0.21569(17) 0.01069(4) 0.28815(12) 0.0310(3) Uani 1 d . . .
C42 C 0.1668(2) 0.00788(5) 0.16503(14) 0.0497(4) Uani 1 d . . .
H42 H 0.1058 0.0275 0.1161 0.060 Uiso 1 calc R . .
C43 C 0.2060(3) -0.02320(6) 0.11277(16) 0.0631(6) Uani 1 d . . .
H43 H 0.1696 -0.0250 0.0283 0.076 Uiso 1 calc R . .
C44 C 0.2975(2) -0.05166(5) 0.18188(17) 0.0535(4) Uani 1 d . . .
H44 H 0.3248 -0.0729 0.1456 0.064 Uiso 1 calc R . .
C45 C 0.3484(3) -0.04894(5) 0.30361(17) 0.0572(5) Uani 1 d . . .
H45 H 0.4130 -0.0682 0.3522 0.069 Uiso 1 calc R . .
C46 C 0.3062(2) -0.01820(5) 0.35639(15) 0.0499(4) Uani 1 d . . .
H46 H 0.3401 -0.0170 0.4409 0.060 Uiso 1 calc R . .
C5 C 0.19254(19) 0.04656(4) 0.46137(12) 0.0360(3) Uani 1 d . . .
H5 H 0.2145 0.0238 0.5044 0.043 Uiso 1 calc R . .
O6 O 0.14650(14) 0.11125(3) 0.47837(8) 0.0371(2) Uani 1 d . . .
C6 C 0.18083(18) 0.07905(4) 0.52318(12) 0.0333(3) Uani 1 d . . .
C61 C 0.2172(2) 0.07691(4) 0.65506(13) 0.0383(3) Uani 1 d . . .
C62 C 0.1677(3) 0.04701(6) 0.70695(15) 0.0540(5) Uani 1 d . . .
H62 H 0.1133 0.0265 0.6593 0.065 Uiso 1 calc R . .
C63 C 0.1980(3) 0.04713(6) 0.82938(17) 0.0666(6) Uani 1 d . . .
H63 H 0.1618 0.0269 0.8645 0.080 Uiso 1 calc R . .
C64 C 0.2790(3) 0.07608(6) 0.89894(15) 0.0667(6) Uani 1 d . . .
H64 H 0.3006 0.0757 0.9824 0.080 Uiso 1 calc R . .
C65 C 0.3302(3) 0.10605(6) 0.84815(16) 0.0693(6) Uani 1 d . . .
H65 H 0.3877 0.1261 0.8968 0.083 Uiso 1 calc R . .
C66 C 0.2968(3) 0.10662(5) 0.72623(14) 0.0542(5) Uani 1 d . . .
H66 H 0.3287 0.1275 0.6911 0.065 Uiso 1 calc R . .
N7 N -0.1816(3) 0.09096(7) 0.2779(2) 0.0310(5) Uani 0.672(3) d P A -1
C71 C -0.2297(6) 0.07057(12) 0.1760(4) 0.0365(8) Uani 0.672(3) d P A -1
H71 H -0.1743 0.0741 0.1217 0.044 Uiso 0.672(3) calc PR A -1
C72 C -0.3549(3) 0.04501(8) 0.1475(2) 0.0470(7) Uani 0.672(3) d P A -1
H72 H -0.3850 0.0312 0.0754 0.056 Uiso 0.672(3) calc PR A -1
C73 C -0.4361(3) 0.03998(9) 0.2264(3) 0.0525(7) Uani 0.672(3) d P A -1
H73 H -0.5210 0.0221 0.2104 0.063 Uiso 0.672(3) calc PR A -1
C74 C -0.3917(9) 0.0614(2) 0.3289(4) 0.0418(11) Uani 0.672(3) d P A -1
H74 H -0.4479 0.0588 0.3830 0.050 Uiso 0.672(3) calc PR A -1
C75 C -0.2639(3) 0.08669(6) 0.35218(19) 0.0345(6) Uani 0.672(3) d P A -1
C76 C -0.2178(6) 0.11022(11) 0.4622(3) 0.0450(9) Uani 0.672(3) d P A -1
H76A H -0.3167 0.1177 0.4765 0.067 Uiso 0.672(3) calc PR A -1
H76B H -0.1597 0.1325 0.4515 0.067 Uiso 0.672(3) calc PR A -1
H76C H -0.1469 0.0959 0.5307 0.067 Uiso 0.672(3) calc PR A -1
N7A N -0.1737(6) 0.10071(14) 0.3248(4) 0.0326(11) Uani 0.328(3) d P A -2
C71A C -0.1996(9) 0.1126(2) 0.4228(6) 0.0345(14) Uani 0.328(3) d P A -2
H71A H -0.1275 0.1309 0.4708 0.041 Uiso 0.328(3) calc PR A -2
C72A C -0.3232(7) 0.10006(15) 0.4584(5) 0.0422(13) Uani 0.328(3) d P A -2
H72A H -0.3366 0.1097 0.5280 0.051 Uiso 0.328(3) calc PR A -2
C73A C -0.4279(7) 0.07293(16) 0.3895(5) 0.0420(13) Uani 0.328(3) d P A -2
H73A H -0.5144 0.0634 0.4111 0.050 Uiso 0.328(3) calc PR A -2
C74A C -0.4027(18) 0.0601(4) 0.2875(7) 0.037(2) Uani 0.328(3) d P A -2
H74A H -0.4720 0.0415 0.2390 0.045 Uiso 0.328(3) calc PR A -2
C75A C -0.2758(6) 0.07468(14) 0.2575(4) 0.0351(12) Uani 0.328(3) d P A -2
C76A C -0.2578(14) 0.0618(3) 0.1468(9) 0.044(2) Uani 0.328(3) d P A -2
H76D H -0.2521 0.0833 0.0982 0.066 Uiso 0.328(3) calc PR A -2
H76E H -0.3519 0.0463 0.1020 0.066 Uiso 0.328(3) calc PR A -2
H76F H -0.1574 0.0471 0.1662 0.066 Uiso 0.328(3) calc PR A -2
N8 N 0.2657(3) 0.14669(7) 0.2946(2) 0.0338(5) Uani 0.830(3) d PD A -1
C81 C 0.3044(3) 0.13245(6) 0.2037(2) 0.0370(5) Uani 0.830(3) d PD A -1
H81 H 0.2396 0.1127 0.1583 0.044 Uiso 0.830(3) calc PR A -1
C82 C 0.4324(3) 0.14512(7) 0.17350(18) 0.0464(5) Uani 0.830(3) d PD A -1
H82 H 0.4576 0.1339 0.1104 0.056 Uiso 0.830(3) calc PR A -1
C83 C 0.5230(3) 0.17443(8) 0.2373(2) 0.0576(7) Uani 0.830(3) d PD A -1
H83 H 0.6101 0.1845 0.2171 0.069 Uiso 0.830(3) calc PR A -1
C84 C 0.4865(4) 0.18904(10) 0.3302(3) 0.0535(8) Uani 0.830(3) d PD A -1
H84 H 0.5490 0.2092 0.3751 0.064 Uiso 0.830(3) calc PR A -1
C85 C 0.3589(3) 0.17452(6) 0.35901(18) 0.0416(5) Uani 0.830(3) d PD A -1
C86 C 0.3240(4) 0.18956(8) 0.4633(2) 0.0586(8) Uani 0.830(3) d PD A -1
H86A H 0.4244 0.1999 0.5215 0.088 Uiso 0.830(3) calc PR A -1
H86B H 0.2836 0.1695 0.5007 0.088 Uiso 0.830(3) calc PR A -1
H86C H 0.2412 0.2092 0.4364 0.088 Uiso 0.830(3) calc PR A -1
N8A N 0.2736(13) 0.1542(3) 0.3330(8) 0.029(2) Uani 0.170(3) d PD A -2
C81A C 0.3045(12) 0.1782(2) 0.4255(7) 0.034(2) Uani 0.170(3) d PD A -2
H81A H 0.2458 0.1755 0.4780 0.041 Uiso 0.170(3) calc PR A -2
C82A C 0.4183(11) 0.2062(2) 0.4462(7) 0.046(3) Uani 0.170(3) d PD A -2
H82A H 0.4352 0.2233 0.5099 0.055 Uiso 0.170(3) calc PR A -2
C83A C 0.5066(11) 0.2087(3) 0.3725(9) 0.053(3) Uani 0.170(3) d PD A -2
H83A H 0.5825 0.2285 0.3826 0.064 Uiso 0.170(3) calc PR A -2
C84A C 0.4856(16) 0.1829(4) 0.2845(11) 0.037(3) Uani 0.170(3) d PD A -2
H84A H 0.5555 0.1828 0.2395 0.044 Uiso 0.170(3) calc PR A -2
C85A C 0.3611(9) 0.1569(2) 0.2615(6) 0.033(2) Uani 0.170(3) d PD A -2
C86A C 0.3323(14) 0.1297(3) 0.1627(8) 0.036(3) Uani 0.170(3) d PD A -2
H86D H 0.2408 0.1381 0.0926 0.055 Uiso 0.170(3) calc PR A -2
H86E H 0.3065 0.1053 0.1879 0.055 Uiso 0.170(3) calc PR A -2
H86F H 0.4308 0.1277 0.1423 0.055 Uiso 0.170(3) calc PR A -2
