#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000117.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_4000117
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010681c
_journal_year                    2002
_chemical_formula_moiety         '[Ni(4-PhPy)2(DBM)2]'
_chemical_formula_sum            'C52 H40 N2 Ni O4'
_chemical_formula_weight         815.57
_chemical_name_common
;
Bis(dibenzoylmethanato)bis-(4-phenylpyridine)nickel(II)
;
_chemical_name_systematic
;
 Bis(1,3-diphenyl-1,3-propanediono)bis(4-phenylpyridine)nickel(II)
;
_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                61.53(1)
_cell_angle_beta                 79.66(1)
_cell_angle_gamma                76.57(1)
_cell_formula_units_Z            1
_cell_length_a                   8.031(1)
_cell_length_b                   12.155(2)
_cell_length_c                   12.471(2)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.9
_cell_volume                     1037.5(3)
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12322
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+0.2876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                4879
_reflns_number_total             5324
_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^)+(0.0434P)^2^+0.2876P] 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^)+(0.0434P)^2^+0.2876P] 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               4000117
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 0.5000 0.5000 1.0000 0.02199(7) Uani 1 d S . .
O1 O 0.34692(11) 0.39911(8) 1.14727(7) 0.02605(17) Uani 1 d . . .
C1 C 0.37030(15) 0.37044(11) 1.25597(10) 0.0236(2) Uani 1 d . . .
C11 C 0.25963(16) 0.28174(12) 1.35361(11) 0.0269(2) Uani 1 d . . .
C12 C 0.08353(17) 0.30747(14) 1.34329(13) 0.0342(3) Uani 1 d . . .
H12 H 0.0348 0.3824 1.2767 0.041 Uiso 1 calc R . .
C13 C -0.0212(2) 0.22426(17) 1.42967(16) 0.0465(4) Uani 1 d . . .
H13 H -0.1416 0.2430 1.4230 0.056 Uiso 1 calc R . .
C14 C 0.0494(3) 0.11434(18) 1.52526(14) 0.0542(5) Uani 1 d . . .
H14 H -0.0223 0.0568 1.5836 0.065 Uiso 1 calc R . .
C15 C 0.2237(3) 0.08768(17) 1.53647(14) 0.0545(5) Uani 1 d . . .
H15 H 0.2717 0.0116 1.6023 0.065 Uiso 1 calc R . .
C16 C 0.3296(2) 0.17201(14) 1.45161(12) 0.0407(3) Uani 1 d . . .
H16 H 0.4492 0.1546 1.4607 0.049 Uiso 1 calc R . .
C2 C 0.48454(16) 0.41535(12) 1.29287(11) 0.0284(2) Uani 1 d . . .
H2 H 0.4992 0.3770 1.3778 0.034 Uiso 1 calc R . .
O3 O 0.58086(11) 0.56705(8) 1.09837(8) 0.02649(18) Uani 1 d . . .
C3 C 0.57842(14) 0.51218(11) 1.21433(10) 0.0236(2) Uani 1 d . . .
C31 C 0.68497(15) 0.55901(12) 1.26643(11) 0.0265(2) Uani 1 d . . .
C32 C 0.69300(17) 0.51556(14) 1.39156(12) 0.0321(3) Uani 1 d . . .
H32 H 0.6285 0.4522 1.4493 0.039 Uiso 1 calc R . .
C33 C 0.79462(19) 0.56428(16) 1.43208(14) 0.0409(3) Uani 1 d . . .
H33 H 0.7971 0.5351 1.5174 0.049 Uiso 1 calc R . .
C34 C 0.8913(2) 0.65382(18) 1.35055(17) 0.0501(4) Uani 1 d . . .
H34 H 0.9607 0.6866 1.3789 0.060 Uiso 1 calc R . .
C35 C 0.8869(2) 0.69591(19) 1.22674(17) 0.0553(5) Uani 1 d . . .
H35 H 0.9555 0.7567 1.1697 0.066 Uiso 1 calc R . .
C36 C 0.7830(2) 0.65000(16) 1.18507(14) 0.0421(3) Uani 1 d . . .
H36 H 0.7791 0.6814 1.0996 0.050 Uiso 1 calc R . .
N7 N 0.29342(13) 0.65133(10) 0.94522(9) 0.0255(2) Uani 1 d . . .
C71 C 0.14108(16) 0.62922(12) 0.93707(12) 0.0282(2) Uani 1 d . . .
H71 H 0.1318 0.5451 0.9565 0.034 Uiso 1 calc R . .
C72 C -0.00250(16) 0.72180(12) 0.90206(11) 0.0273(2) Uani 1 d . . .
H72 H -0.1070 0.7010 0.8973 0.033 Uiso 1 calc R . .
C73 C 0.00613(16) 0.84651(11) 0.87354(11) 0.0261(2) Uani 1 d . . .
C74 C 0.16504(17) 0.86917(12) 0.88208(12) 0.0314(3) Uani 1 d . . .
H74 H 0.1781 0.9523 0.8635 0.038 Uiso 1 calc R . .
C75 C 0.30301(17) 0.77079(12) 0.91760(12) 0.0302(3) Uani 1 d . . .
H75 H 0.4096 0.7886 0.9227 0.036 Uiso 1 calc R . .
C76 C -0.14535(16) 0.94829(12) 0.83414(12) 0.0288(2) Uani 1 d . . .
C77 C -0.26994(18) 0.94070(13) 0.77397(13) 0.0348(3) Uani 1 d . . .
H77 H -0.2600 0.8678 0.7620 0.042 Uiso 1 calc R . .
C78 C -0.4076(2) 1.03824(16) 0.73178(16) 0.0452(4) Uani 1 d . . .
H78 H -0.4915 1.0318 0.6912 0.054 Uiso 1 calc R . .
C79 C -0.4242(2) 1.14478(17) 0.7481(2) 0.0557(5) Uani 1 d . . .
H79 H -0.5177 1.2124 0.7172 0.067 Uiso 1 calc R . .
C7X C -0.3035(3) 1.15279(17) 0.8099(2) 0.0633(6) Uani 1 d . . .
H7X H -0.3155 1.2252 0.8229 0.076 Uiso 1 calc R . .
C7Y C -0.1658(2) 1.05522(15) 0.85232(17) 0.0468(4) Uani 1 d . . .
H7Y H -0.0838 1.0613 0.8946 0.056 Uiso 1 calc R . .
