#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000118.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_4000118
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm010681c
_journal_year                    2002
_chemical_formula_moiety         '[Ni(4-PhPy)2(DBM)2]*4(benzene)'
_chemical_formula_sum            'C76 H64 N2 Ni O4'
_chemical_formula_weight         1128.00
_chemical_name_common
;
Bis(dibenzoylmethanato)bis-
(4-phenylpyridine)nickel(II), clathrate with benzene 1:4
;
_chemical_name_systematic
;
 Bis(1,3-diphenyl-1,3-propanediono)bis(4-phenylpyridine)nickel(II),
clathrate with benzene 1:4
;
_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                110.34(1)
_cell_angle_beta                 94.32(1)
_cell_angle_gamma                117.73(1)
_cell_formula_units_Z            1
_cell_length_a                   11.565(2)
_cell_length_b                   12.354(2)
_cell_length_c                   13.205(2)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.7
_cell_volume                     1500.6(4)
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18011
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'oblique block'
_exptl_crystal_F_000             594
_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   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7717
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0389
_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)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                5583
_reflns_number_total             7717
_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^)+(0.0494P)^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^)+(0.0494P)^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               4000118
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 0.0000 0.0000 1.0000 0.02777(9) Uani 1 d S . .
O1 O 0.17949(9) 0.02472(9) 1.06250(8) 0.0326(2) Uani 1 d . . .
C1 C 0.20581(13) -0.06793(13) 1.03917(11) 0.0250(3) Uani 1 d . . .
C11 C 0.35083(13) -0.02194(14) 1.09116(11) 0.0264(3) Uani 1 d . . .
C12 C 0.44119(15) 0.11499(15) 1.16104(13) 0.0361(3) Uani 1 d . . .
H12 H 0.4108 0.1768 1.1743 0.043 Uiso 1 calc R . .
C13 C 0.57528(15) 0.16233(17) 1.21156(14) 0.0435(4) Uani 1 d . . .
H13 H 0.6361 0.2562 1.2593 0.052 Uiso 1 calc R . .
C14 C 0.62092(15) 0.07412(17) 1.19306(14) 0.0408(4) Uani 1 d . . .
H14 H 0.7128 0.1067 1.2281 0.049 Uiso 1 calc R . .
C15 C 0.53254(15) -0.06160(17) 1.12345(15) 0.0417(4) Uani 1 d . . .
H15 H 0.5638 -0.1227 1.1099 0.050 Uiso 1 calc R . .
C16 C 0.39838(14) -0.10962(15) 1.07303(13) 0.0345(3) Uani 1 d . . .
H16 H 0.3382 -0.2036 1.0255 0.041 Uiso 1 calc R . .
C2 C 0.11083(13) -0.20703(14) 0.97202(12) 0.0304(3) Uani 1 d . . .
H2 H 0.1445 -0.2663 0.9570 0.036 Uiso 1 calc R . .
O3 O -0.08947(9) -0.20209(9) 0.93143(8) 0.0300(2) Uani 1 d . . .
C3 C -0.02830(13) -0.26566(13) 0.92558(11) 0.0240(3) Uani 1 d . . .
C31 C -0.11893(13) -0.41772(13) 0.86308(11) 0.0249(3) Uani 1 d . . .
C32 C -0.08041(14) -0.50617(14) 0.87112(12) 0.0313(3) Uani 1 d . . .
H32 H 0.0091 -0.4708 0.9141 0.038 Uiso 1 calc R . .
C33 C -0.17080(16) -0.64539(15) 0.81719(14) 0.0377(4) Uani 1 d . . .
H33 H -0.1438 -0.7046 0.8249 0.045 Uiso 1 calc R . .
C34 C -0.30010(16) -0.69824(15) 0.75225(14) 0.0395(4) Uani 1 d . . .
H34 H -0.3618 -0.7937 0.7146 0.047 Uiso 1 calc R . .
C35 C -0.33934(15) -0.61171(15) 0.74228(14) 0.0408(4) Uani 1 d . . .
H35 H -0.4280 -0.6477 0.6972 0.049 Uiso 1 calc R . .
C36 C -0.24979(14) -0.47258(14) 0.79777(13) 0.0324(3) Uani 1 d . . .
H36 H -0.2781 -0.4138 0.7912 0.039 Uiso 1 calc R . .
N7 N 0.05408(11) 0.00121(12) 0.85018(10) 0.0315(3) Uani 1 d . . .
C71 C 0.16502(14) 0.11031(14) 0.85340(13) 0.0330(3) Uani 1 d . . .
H71 H 0.2143 0.1894 0.9230 0.040 Uiso 1 calc R . .
C72 C 0.21051(14) 0.11248(15) 0.76010(13) 0.0342(3) Uani 1 d . . .
H72 H 0.2891 0.1922 0.7663 0.041 Uiso 1 calc R . .
C73 C 0.14171(14) -0.00166(14) 0.65710(12) 0.0315(3) Uani 1 d . . .
C74 C 0.02473(15) -0.11298(15) 0.65374(13) 0.0364(4) Uani 1 d . . .
H74 H -0.0277 -0.1927 0.5849 0.044 Uiso 1 calc R . .
C75 C -0.01482(14) -0.10722(15) 0.75028(13) 0.0358(3) Uani 1 d . . .
H75 H -0.0952 -0.1843 0.7457 0.043 Uiso 1 calc R . .
C76 C 0.19177(15) -0.00409(15) 0.55673(13) 0.0342(3) Uani 1 d . . .
C77 C 0.33147(17) 0.05794(16) 0.56861(14) 0.0416(4) Uani 1 d . . .
H77 H 0.3938 0.0996 0.6408 0.050 Uiso 1 calc R . .
C78 C 0.3799(2) 0.05918(18) 0.47617(16) 0.0509(5) Uani 1 d . . .
H78 H 0.4751 0.1005 0.4849 0.061 Uiso 1 calc R . .
C79 C 0.2908(2) 0.00095(18) 0.37166(17) 0.0547(5) Uani 1 d . . .
H79 H 0.3246 0.0034 0.3086 0.066 Uiso 1 calc R . .
C7X C 0.1522(2) -0.06125(19) 0.35840(15) 0.0520(5) Uani 1 d . . .
H7X H 0.0907 -0.1014 0.2862 0.062 Uiso 1 calc R . .
C7Y C 0.10287(18) -0.06525(17) 0.44994(14) 0.0432(4) Uani 1 d . . .
H7Y H 0.0073 -0.1102 0.4399 0.052 Uiso 1 calc R . .
C1A C 0.8238(2) 0.5855(2) 0.2269(2) 0.0665(6) Uani 1.0000(19) d . A 1
H1A H 0.9188 0.6310 0.2617 0.080 Uiso 1.0000(19) calc R A 1
C2A C 0.7772(3) 0.5455(3) 0.1153(2) 0.0791(8) Uani 1.0000(19) d . A 1
H2A H 0.8398 0.5647 0.0721 0.095 Uiso 1.0000(19) calc R A 1
C3A C 0.6406(3) 0.4777(3) 0.06449(19) 0.0872(9) Uani 1.0000(19) d . A 1
H3A H 0.6083 0.4490 -0.0140 0.105 Uiso 1.0000(19) calc R A 1
C4A C 0.5496(2) 0.4509(2) 0.1272(2) 0.0743(7) Uani 1.0000(19) d . A 1
H4A H 0.4544 0.4033 0.0923 0.089 Uiso 1.0000(19) calc R A 1
C5A C 0.5977(2) 0.4935(2) 0.23986(18) 0.0596(5) Uani 1.0000(19) d . A 1
H5A H 0.5360 0.4767 0.2841 0.072 Uiso 1.0000(19) calc R A 1
C6A C 0.7338(2) 0.5601(2) 0.28898(17) 0.0606(5) Uani 1.0000(19) d . A 1
H6A H 0.7666 0.5892 0.3675 0.073 Uiso 1.0000(19) calc R A 1
C1B C 0.5343(2) 0.40383(19) 0.48155(16) 0.0542(5) Uani 1.006(3) d P . 2
H1B H 0.5580 0.3372 0.4685 0.065 Uiso 1.006(3) calc PR . 2
C2B C 0.63380(19) 0.53945(19) 0.54024(15) 0.0512(5) Uani 1.006(3) d P . 2
H2B H 0.7256 0.5661 0.5680 0.061 Uiso 1.006(3) calc PR . 2
C3B C 0.5995(2) 0.63597(19) 0.55845(16) 0.0547(5) Uani 1.006(3) d P . 2
H3B H 0.6677 0.7296 0.5984 0.066 Uiso 1.006(3) calc PR . 2
C1C C -0.06335(18) 0.45522(19) 0.57393(15) 0.0507(5) Uani 1.010(3) d P . 3
H1C H -0.1072 0.4245 0.6249 0.061 Uiso 1.010(3) calc PR . 3
C2C C 0.0470(2) 0.5850(2) 0.61303(15) 0.0578(6) Uani 1.010(3) d P . 3
H2C H 0.0800 0.6439 0.6913 0.069 Uiso 1.010(3) calc PR . 3
C3C C 0.11014(18) 0.63006(19) 0.53932(15) 0.0537(5) Uani 1.010(3) d P . 3
H3C H 0.1860 0.7201 0.5667 0.064 Uiso 1.010(3) calc PR . 3
