#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000303.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_4000303
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020987z
_journal_year                    2003
_chemical_formula_moiety         '[Zn2(4,4'-biPy)(DBM)4]*(tert-Butylbenzene)'
_chemical_formula_sum            'C80 H66 N2 O8 Zn2'
_chemical_formula_weight         1314.09
_chemical_name_common            Tetrakis(Dibenzoylmethanato)-(mu!2$-4,4'-bipyr
_chemical_name_systematic
;
 Tetrakis(1,3-Diphenyl-1,3-propanediono)-(mu!2$-4,4'-bipyridyl)-di-zinc(II), cla
;
_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                88.45(1)
_cell_angle_beta                 82.59(1)
_cell_angle_gamma                68.14(1)
_cell_formula_units_Z            1
_cell_length_a                   10.737(2)
_cell_length_b                   12.277(2)
_cell_length_c                   13.456(2)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      1.5
_cell_volume                     1632.0(5)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19535
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0369
_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)+(0.0484P)²+0.4208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                6695
_reflns_number_total             8371
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.4208P] 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^)+(0.0484P)^2^+0.4208P] 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               4000303
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
Zn Zn 0.11674(7) 0.94209(3) 0.27788(5) 0.03447(11) Uani 0.876(3) d PD A -1
N7 N 0.24776(17) 0.97612(16) 0.36313(11) 0.0368(4) Uani 0.876(3) d PD A -1
C71 C 0.2348(2) 0.96846(18) 0.46344(13) 0.0416(5) Uani 0.876(3) d PD A -1
H71 H 0.1588 0.9548 0.4970 0.050 Uiso 0.876(3) calc PR A -1
C72 C 0.3293(2) 0.97997(19) 0.51951(13) 0.0437(5) Uani 0.876(3) d PD A -1
H72 H 0.3160 0.9752 0.5904 0.052 Uiso 0.876(3) calc PR A -1
C73 C 0.44219(19) 0.99825(18) 0.47347(13) 0.0376(5) Uani 0.876(3) d PD A -1
C74 C 0.4495(3) 1.0133(3) 0.37138(16) 0.0537(7) Uani 0.876(3) d PD A -1
H74 H 0.5219 1.0316 0.3368 0.064 Uiso 0.876(3) calc PR A -1
C75 C 0.3520(2) 1.0020(3) 0.31872(15) 0.0520(7) Uani 0.876(3) d PD A -1
H75 H 0.3595 1.0130 0.2484 0.062 Uiso 0.876(3) calc PR A -1
ZnA Zn 0.1501(3) 0.9411(2) 0.2568(2) 0.030 Uiso 0.124(3) d PD A -2
N7A N 0.2827(11) 0.9686(10) 0.3440(8) 0.030 Uiso 0.124(3) d PD A -2
C71A C 0.3045(10) 0.9138(9) 0.4316(8) 0.040 Uiso 0.124(3) d PD A -2
H71A H 0.2530 0.8681 0.4559 0.048 Uiso 0.124(3) calc PR A -2
C72A C 0.4008(11) 0.9225(10) 0.4872(7) 0.040 Uiso 0.124(3) d PD A -2
H72A H 0.4138 0.8827 0.5488 0.048 Uiso 0.124(3) calc PR A -2
C73A C 0.4778(11) 0.9875(12) 0.4550(9) 0.030 Uiso 0.124(3) d PD A -2
C74A C 0.4538(14) 1.0427(13) 0.3653(10) 0.040 Uiso 0.124(3) d PD A -2
H74A H 0.5046 1.0887 0.3399 0.048 Uiso 0.124(3) calc PR A -2
C75A C 0.3570(15) 1.0327(12) 0.3111(8) 0.040 Uiso 0.124(3) d PD A -2
H75A H 0.3428 1.0721 0.2493 0.048 Uiso 0.124(3) calc PR A -2
O1 O 0.05648(13) 0.86095(10) 0.39547(9) 0.0430(3) Uani 1 d . . .
O3 O 0.17440(15) 0.79388(11) 0.19509(10) 0.0516(3) Uani 1 d . . .
O4 O 0.18832(13) 1.01655(11) 0.15352(9) 0.0457(3) Uani 1 d . . .
O6 O -0.06827(13) 1.05311(10) 0.26747(9) 0.0440(3) Uani 1 d . . .
C1 C 0.04281(17) 0.76254(14) 0.39393(13) 0.0403(4) Uani 1 d . . .
C2 C 0.0824(2) 0.68558(16) 0.31028(15) 0.0485(4) Uani 1 d . . .
H2 H 0.0662 0.6147 0.3178 0.058 Uiso 1 calc R . .
C3 C 0.1434(2) 0.70483(15) 0.21746(14) 0.0479(4) Uani 1 d . . .
C4 C 0.11476(18) 1.07940(15) 0.09045(13) 0.0411(4) Uani 1 d . . .
C5 C -0.02784(19) 1.12369(16) 0.10433(13) 0.0456(4) Uani 1 d . . .
H5 H -0.0724 1.1658 0.0507 0.055 Uiso 1 calc R . .
C6 C -0.10911(18) 1.11121(14) 0.18957(13) 0.0407(4) Uani 1 d . . .
C11 C -0.01586(17) 0.72742(15) 0.49019(15) 0.0427(4) Uani 1 d . . .
C12 C 0.00938(19) 0.76341(16) 0.58031(14) 0.0456(4) Uani 1 d . . .
H12 H 0.0627 0.8104 0.5792 0.055 Uiso 1 calc R . .
C13 C -0.0419(2) 0.73186(18) 0.67119(17) 0.0556(5) Uani 1 d . . .
H13 H -0.0217 0.7552 0.7319 0.067 Uiso 1 calc R . .
C14 C -0.1220(2) 0.6667(2) 0.6738(2) 0.0645(6) Uani 1 d . . .
H14 H -0.1579 0.6456 0.7363 0.077 Uiso 1 calc R . .
C15 C -0.1503(3) 0.6323(2) 0.5865(2) 0.0747(7) Uani 1 d . . .
H15 H -0.2071 0.5884 0.5888 0.090 Uiso 1 calc R . .
C16 C -0.0966(2) 0.6608(2) 0.4940(2) 0.0636(6) Uani 1 d . . .
H16 H -0.1151 0.6347 0.4338 0.076 Uiso 1 calc R . .
C31 C 0.1803(2) 0.61487(16) 0.13418(15) 0.0554(5) Uani 1 d . . .
C32 C 0.1108(3) 0.53965(19) 0.1294(2) 0.0690(7) Uani 1 d . . .
H32 H 0.0385 0.5437 0.1799 0.083 Uiso 1 calc R . .
C33 C 0.1483(3) 0.4580(2) 0.0498(2) 0.0853(9) Uani 1 d . . .
H33 H 0.1017 0.4061 0.0466 0.102 Uiso 1 calc R . .
C34 C 0.2516(4) 0.4525(2) -0.0233(2) 0.0970(12) Uani 1 d . . .
H34 H 0.2765 0.3967 -0.0769 0.116 Uiso 1 calc R . .
C35 C 0.3190(3) 0.5267(3) -0.0197(2) 0.0935(10) Uani 1 d . . .
H35 H 0.3901 0.5229 -0.0711 0.112 Uiso 1 calc R . .
C36 C 0.2836(3) 0.6081(2) 0.05939(18) 0.0716(7) Uani 1 d . . .
H36 H 0.3311 0.6594 0.0617 0.086 Uiso 1 calc R . .
C41 C 0.18816(18) 1.10954(14) -0.00112(13) 0.0418(4) Uani 1 d . . .
C42 C 0.3188(2) 1.10749(18) 0.00111(15) 0.0534(5) Uani 1 d . . .
H42 H 0.3586 1.0883 0.0615 0.064 Uiso 1 calc R . .
C43 C 0.3907(3) 1.1327(2) -0.08240(18) 0.0640(6) Uani 1 d . . .
H43 H 0.4792 1.1313 -0.0793 0.077 Uiso 1 calc R . .
C44 C 0.3339(3) 1.1603(2) -0.17112(17) 0.0628(6) Uani 1 d . . .
H44 H 0.3828 1.1787 -0.2288 0.075 Uiso 1 calc R . .
C45 C 0.2054(2) 1.16093(19) -0.17503(15) 0.0597(6) Uani 1 d . . .
H45 H 0.1671 1.1780 -0.2361 0.072 Uiso 1 calc R . .
C46 C 0.1326(2) 1.13687(16) -0.09087(14) 0.0494(4) Uani 1 d . . .
H46 H 0.0439 1.1390 -0.0942 0.059 Uiso 1 calc R . .
C61 C -0.25898(18) 1.17572(15) 0.19504(14) 0.0429(4) Uani 1 d . . .
C62 C -0.3274(2) 1.18434(19) 0.11297(19) 0.0624(6) Uani 1 d . . .
H62 H -0.2799 1.1455 0.0515 0.075 Uiso 1 calc R . .
C63 C -0.4654(2) 1.2497(2) 0.1203(2) 0.0700(7) Uani 1 d . . .
H63 H -0.5122 1.2537 0.0641 0.084 Uiso 1 calc R . .
C64 C -0.5346(2) 1.3083(3) 0.2075(2) 0.0743(7) Uani 1 d . . .
H64 H -0.6278 1.3565 0.2112 0.089 Uiso 1 calc R . .
C65 C -0.4678(2) 1.2965(3) 0.2891(2) 0.0944(11) Uani 1 d . . .
H65 H -0.5159 1.3345 0.3507 0.113 Uiso 1 calc R . .
C66 C -0.3308(2) 1.2296(2) 0.28340(16) 0.0648(6) Uani 1 d . . .
H66 H -0.2863 1.2212 0.3414 0.078 Uiso 1 calc R . .
C1G C 0.4781(3) 0.4889(2) 0.5367(2) 0.0442(8) Uani 0.50 d PD B -1
C2G C 0.3872(3) 0.5791(3) 0.4894(3) 0.0704(19) Uani 0.50 d PD B -1
H2G H 0.2928 0.6020 0.5101 0.084 Uiso 0.50 calc PR B -1
C3G C 0.4332(4) 0.6361(3) 0.4122(3) 0.0867(17) Uani 0.50 d PD B -1
H3G H 0.3705 0.6983 0.3796 0.104 Uiso 0.50 calc PR B -1
C4G C 0.5701(5) 0.6029(3) 0.3821(3) 0.110(3) Uani 0.50 d PD B -1
H4G H 0.6018 0.6422 0.3289 0.132 Uiso 0.50 calc PR B -1
C5G C 0.6610(4) 0.5127(4) 0.4293(3) 0.0784(16) Uani 0.50 d PD B -1
H5G H 0.7553 0.4897 0.4086 0.094 Uiso 0.50 calc PR B -1
C6G C 0.6150(3) 0.4558(3) 0.5066(3) 0.0578(15) Uani 0.50 d PD B -1
H6G H 0.6776 0.3936 0.5392 0.069 Uiso 0.50 calc PR B -1
C7G C 0.4308(3) 0.4222(3) 0.6239(3) 0.0447(11) Uani 0.50 d PD B -1
C8G C 0.2863(4) 0.4942(4) 0.6684(3) 0.0692(12) Uani 0.50 d PD B -1
H8G1 H 0.2555 0.4494 0.7205 0.104 Uiso 0.50 calc PR B -1
H8G2 H 0.2273 0.5121 0.6155 0.104 Uiso 0.50 calc PR B -1
H8G3 H 0.2831 0.5676 0.6977 0.104 Uiso 0.50 calc PR B -1
C9G C 0.4362(4) 0.3056(3) 0.5832(3) 0.0633(12) Uani 0.50 d PD B -1
H9G1 H 0.5301 0.2567 0.5585 0.095 Uiso 0.50 calc PR B -1
H9G2 H 0.3809 0.3202 0.5282 0.095 Uiso 0.50 calc PR B -1
H9G3 H 0.4012 0.2650 0.6368 0.095 Uiso 0.50 calc PR B -1
C10G C 0.5232(5) 0.3988(4) 0.7052(3) 0.0887(18) Uani 0.50 d PD B -1
H10A H 0.5222 0.4735 0.7300 0.133 Uiso 0.50 calc PR B -1
H10B H 0.6157 0.3496 0.6774 0.133 Uiso 0.50 calc PR B -1
H10C H 0.4913 0.3584 0.7606 0.133 Uiso 0.50 calc PR B -1
