#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000309.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_4000309
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020987z
_journal_year                    2003
_chemical_formula_moiety         '[Zn(4,4'-biPy)(DBM)2]*2(Fluorobenzene)'
_chemical_formula_sum            'C52 H40 F2 N2 O4 Zn'
_chemical_formula_weight         860.23
_chemical_name_common            Catena-(bis(Dibenzoylmethanato)-(mu!2$-4,4'-bi
_chemical_name_systematic
;
 Catena-(bis(1,3-Diphenyl-1,3-propanediono)-(mu!2$-4,4'-bipyridyl)-zinc(II)), cl
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.299(3)
_cell_length_b                   19.866(3)
_cell_length_c                   22.892(3)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      1.5
_cell_volume                     8777(2)
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'Smart CCD'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            100344
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_correction_T_min  0.4298
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         11358
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0462
_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)+(0.0711P)²+1.3090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                7038
_reflns_number_total             11358
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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^)+(0.0711P)^2^+1.3090P] 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^)+(0.0711P)^2^+1.3090P] 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      Pccn
_cod_database_code               4000309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -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
ZnA Zn 0.2500 0.2500 0.878040(14) 0.02322(9) Uani 0.9807(7) d SP . .
O1A O 0.34735(7) 0.29197(7) 0.87841(6) 0.0296(3) Uani 1 d . . .
O3A O 0.20666(7) 0.34445(8) 0.87304(7) 0.0301(3) Uani 1 d . . .
C1A C 0.36078(10) 0.35289(11) 0.86599(9) 0.0276(4) Uani 1 d . . .
C2A C 0.31165(11) 0.40368(11) 0.85531(11) 0.0334(5) Uani 1 d . . .
H2A H 0.3290 0.4463 0.8435 0.040 Uiso 1 calc R . .
C3A C 0.23972(10) 0.39743(11) 0.86040(10) 0.0284(4) Uani 1 d . . .
C11A C 0.43602(11) 0.37211(11) 0.86560(10) 0.0303(5) Uani 1 d . . .
C12A C 0.46268(12) 0.42472(13) 0.83238(11) 0.0422(6) Uani 1 d . . .
H12A H 0.4334 0.4492 0.8067 0.051 Uiso 1 calc R . .
C13A C 0.53254(13) 0.44119(14) 0.83700(13) 0.0485(7) Uani 1 d . . .
H13A H 0.5509 0.4763 0.8135 0.058 Uiso 1 calc R . .
C14A C 0.57546(12) 0.40734(14) 0.87507(12) 0.0447(6) Uani 1 d . . .
H14A H 0.6227 0.4201 0.8787 0.054 Uiso 1 calc R . .
C15A C 0.54975(11) 0.35498(12) 0.90786(11) 0.0367(5) Uani 1 d . . .
H15A H 0.5793 0.3313 0.9339 0.044 Uiso 1 calc R . .
C16A C 0.48037(11) 0.33674(11) 0.90277(10) 0.0308(5) Uani 1 d . . .
H16A H 0.4630 0.2999 0.9248 0.037 Uiso 1 calc R . .
C31A C 0.19595(11) 0.45863(11) 0.84937(10) 0.0320(5) Uani 1 d . . .
C32A C 0.21839(14) 0.52329(13) 0.86295(12) 0.0421(6) Uani 1 d . . .
H32A H 0.2627 0.5298 0.8802 0.051 Uiso 1 calc R . .
C33A C 0.17645(16) 0.57815(14) 0.85142(14) 0.0560(8) Uani 1 d . . .
H33A H 0.1919 0.6221 0.8613 0.067 Uiso 1 calc R . .
C34A C 0.11225(15) 0.56958(14) 0.82565(14) 0.0555(8) Uani 1 d . . .
H34A H 0.0842 0.6075 0.8168 0.067 Uiso 1 calc R . .
C35A C 0.08948(13) 0.50599(15) 0.81293(13) 0.0492(7) Uani 1 d . . .
H35A H 0.0452 0.4998 0.7957 0.059 Uiso 1 calc R . .
C36A C 0.13059(12) 0.45058(13) 0.82505(11) 0.0378(5) Uani 1 d . . .
H36A H 0.1139 0.4066 0.8166 0.045 Uiso 1 calc R . .
N7A N 0.2500 0.2500 0.97277(11) 0.0271(5) Uani 1 d S . .
C71A C 0.30830(11) 0.23815(11) 1.00313(10) 0.0299(5) Uani 1 d . . .
H71A H 0.3500 0.2302 0.9822 0.036 Uiso 1 calc R . .
C72A C 0.31029(11) 0.23696(10) 1.06352(10) 0.0286(5) Uani 1 d . . .
H72A H 0.3525 0.2273 1.0832 0.034 Uiso 1 calc R . .
C73A C 0.2500 0.2500 1.09546(13) 0.0258(6) Uani 1 d S . .
N8A N 0.2500 0.2500 0.78207(11) 0.0309(6) Uani 1 d S . 2
C81A C 0.30579(11) 0.23058(12) 0.75137(11) 0.0355(5) Uani 1 d . A 2
H81A H 0.3459 0.2169 0.7722 0.043 Uiso 1 calc R A 2
C82A C 0.30796(11) 0.22944(12) 0.69141(10) 0.0331(5) Uani 1 d . A 2
H82A H 0.3486 0.2148 0.6717 0.040 Uiso 1 calc R A 2
C83A C 0.2500 0.2500 0.65971(13) 0.0264(6) Uani 1 d S . 2
ZnB Zn 0.7500 0.2500 0.465447(14) 0.02141(9) Uani 0.9807(7) d SP . .
O1B O 0.84861(7) 0.21123(7) 0.46452(6) 0.0276(3) Uani 1 d . . .
O3B O 0.70969(7) 0.15421(7) 0.46943(6) 0.0282(3) Uani 1 d . . .
C1B C 0.86370(10) 0.15137(10) 0.47854(9) 0.0257(4) Uani 1 d . . .
C2B C 0.81667(11) 0.09911(11) 0.48911(10) 0.0322(5) Uani 1 d . . .
H2B H 0.8351 0.0578 0.5030 0.039 Uiso 1 calc R . .
C3B C 0.74476(10) 0.10239(10) 0.48098(9) 0.0262(4) Uani 1 d . . .
C11B C 0.93968(10) 0.13480(10) 0.48017(10) 0.0282(4) Uani 1 d . . .
C12B C 0.96834(12) 0.09086(12) 0.52051(11) 0.0391(6) Uani 1 d . . .
H12B H 0.9399 0.0707 0.5495 0.047 Uiso 1 calc R . .
C13B C 1.03897(13) 0.07637(13) 0.51840(13) 0.0495(7) Uani 1 d . . .
H13B H 1.0589 0.0471 0.5466 0.059 Uiso 1 calc R . .
C14B C 1.07997(12) 0.10432(13) 0.47547(13) 0.0466(7) Uani 1 d . . .
H14B H 1.1278 0.0931 0.4736 0.056 Uiso 1 calc R . .
C15B C 1.05241(12) 0.14829(12) 0.43541(12) 0.0395(6) Uani 1 d . . .
H15B H 1.0810 0.1677 0.4061 0.047 Uiso 1 calc R . .
C16B C 0.98258(11) 0.16418(11) 0.43810(10) 0.0317(5) Uani 1 d . . .
H16B H 0.9636 0.1954 0.4110 0.038 Uiso 1 calc R . .
C31B C 0.70430(11) 0.03790(10) 0.48545(10) 0.0291(5) Uani 1 d . . .
C32B C 0.73033(14) -0.02186(12) 0.46276(13) 0.0432(6) Uani 1 d . . .
H32B H 0.7752 -0.0228 0.4457 0.052 Uiso 1 calc R . .
C33B C 0.69072(16) -0.08013(13) 0.46509(14) 0.0577(8) Uani 1 d . . .
H33B H 0.7082 -0.1208 0.4489 0.069 Uiso 1 calc R . .
C34B C 0.62630(15) -0.07931(14) 0.49070(14) 0.0534(7) Uani 1 d . . .
H34B H 0.5999 -0.1196 0.4928 0.064 Uiso 1 calc R . .
C35B C 0.59993(13) -0.02054(13) 0.51330(12) 0.0436(6) Uani 1 d . . .
H35B H 0.5554 -0.0202 0.5309 0.052 Uiso 1 calc R . .
C36B C 0.63865(12) 0.03840(12) 0.51027(11) 0.0357(5) Uani 1 d . . .
H36B H 0.6201 0.0792 0.5253 0.043 Uiso 1 calc R . .
N7B N 0.7500 0.2500 0.37061(11) 0.0272(5) Uani 1 d S . 2
C71B C 0.80798(11) 0.26216(11) 0.34020(10) 0.0322(5) Uani 1 d . B 2
H71B H 0.8496 0.2705 0.3611 0.039 Uiso 1 calc R B 2
C72B C 0.81004(11) 0.26317(12) 0.27980(10) 0.0318(5) Uani 1 d . B 2
H72B H 0.8521 0.2728 0.2600 0.038 Uiso 1 calc R B 2
C73B C 0.7500 0.2500 0.24850(13) 0.0256(6) Uani 1 d S . 2
N8B N 0.7500 0.2500 0.56170(11) 0.0264(5) Uani 1 d S . .
C81B C 0.80518(11) 0.27136(11) 0.59209(10) 0.0308(5) Uani 1 d . . .
H81B H 0.8447 0.2867 0.5712 0.037 Uiso 1 calc R . .
C82B C 0.80718(11) 0.27199(11) 0.65238(10) 0.0309(5) Uani 1 d . . .
H82B H 0.8475 0.2874 0.6721 0.037 Uiso 1 calc R . .
C83B C 0.7500 0.2500 0.68405(13) 0.0259(6) Uani 1 d S . .
F1C F 1.08138(17) 0.08730(15) 0.67009(15) 0.1646(14) Uani 1 d D . .
C1C C 1.12813(17) 0.03970(15) 0.67543(16) 0.0777(11) Uani 1 d D . .
C2C C 1.11041(18) -0.02298(16) 0.65833(16) 0.0785(10) Uani 1 d D . .
H2C H 1.0659 -0.0317 0.6424 0.094 Uiso 1 calc R . .
C3C C 1.1571(2) -0.07305(17) 0.66430(18) 0.0960(13) Uani 1 d D . .
H3C H 1.1458 -0.1176 0.6526 0.115 Uiso 1 calc R . .
C4C C 1.2204(2) -0.0590(2) 0.68732(19) 0.1042(16) Uani 1 d D . .
H4C H 1.2531 -0.0944 0.6916 0.125 Uiso 1 calc R . .
C5C C 1.2384(2) 0.0045(2) 0.70453(18) 0.112(2) Uani 1 d D . .
H5C H 1.2828 0.0133 0.7207 0.135 Uiso 1 calc R . .
C6C C 1.1910(2) 0.05536(18) 0.69792(18) 0.0965(14) Uani 1 d D . .
H6C H 1.2019 0.1003 0.7088 0.116 Uiso 1 calc R . .
F1D F 0.99807(17) 0.3035(3) 0.7862(2) 0.175(3) Uani 0.616(5) d PDU . .
C1D C 0.99764(10) 0.29824(18) 0.72996(19) 0.1020(14) Uani 1 d DU C -1
C2D C 0.99053(12) 0.35643(19) 0.69988(19) 0.1153(16) Uani 1 d DU C -1
H2D H 0.9862 0.3980 0.7200 0.138 Uiso 1 calc R C -1
C3D C 0.98962(13) 0.3549(2) 0.64107(19) 0.1131(16) Uani 1 d DU C -1
H3D H 0.9846 0.3951 0.6191 0.136 Uiso 1 calc R C -1
C4D C 0.99602(11) 0.29411(18) 0.61375(19) 0.1026(14) Uani 1 d DU C -1
H4D H 0.9955 0.2927 0.5723 0.123 Uiso 1 calc R C -1
C5D C 1.00317(11) 0.23530(18) 0.64389(17) 0.0842(12) Uani 1 d DU C -1
H5D H 1.0075 0.1936 0.6238 0.101 Uiso 1 calc R C -1
C6D C 1.00402(11) 0.23759(18) 0.70354(17) 0.0853(12) Uani 1 d DU C -1
H6D H 1.0090 0.1976 0.7259 0.102 Uiso 1 calc R C -1
X3 F 0.99501(19) 0.2942(3) 0.5575(2) 0.090 Uiso 0.260(4) d PD D -2
X4 F 0.9847(2) 0.4124(3) 0.7280(3) 0.090 Uiso 0.123(4) d PD E -3
