#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000337.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_4000337
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm030433b
_journal_year                    2003
_chemical_formula_moiety         '[Zn(4,4'-biPy)(DBM)2]*2(Chlorobenzene)'
_chemical_formula_sum            'C52 H40 Cl2 N2 O4 Zn'
_chemical_formula_weight         893.13
_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)),
clathrate with Chlorobenzene (1:2)
;
_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                 97.01(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.711(2)
_cell_length_b                   19.313(3)
_cell_length_c                   21.580(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                     4431(1)
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51776
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_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   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         11408
_refine_ls_number_restraints     331
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+1.4588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                9135
_reflns_number_total             11408
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0440P)^2^+1.4588P] 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^)+(0.0440P)^2^+1.4588P] 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               4000337
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
Zn Zn 0.041220(13) 0.750400(8) 0.045160(7) 0.02158(5) Uani 1 d . . .
O1 O 0.10579(8) 0.65177(5) 0.03072(5) 0.02609(19) Uani 1 d . . .
C1 C 0.22002(12) 0.63695(7) 0.02738(6) 0.0243(2) Uani 1 d . . .
C11 C 0.24964(13) 0.56122(7) 0.02339(7) 0.0268(3) Uani 1 d . . .
C12 C 0.15921(14) 0.51809(7) -0.00848(7) 0.0295(3) Uani 1 d . . .
H12 H 0.0800 0.5368 -0.0250 0.035 Uiso 1 calc R . .
C13 C 0.18325(16) 0.44818(8) -0.01640(8) 0.0368(3) Uani 1 d . . .
H13 H 0.1217 0.4194 -0.0390 0.044 Uiso 1 calc R . .
C14 C 0.29751(17) 0.42073(8) 0.00888(9) 0.0440(4) Uani 1 d . . .
H14 H 0.3146 0.3730 0.0034 0.053 Uiso 1 calc R . .
C15 C 0.38661(16) 0.46229(9) 0.04189(10) 0.0473(4) Uani 1 d . . .
H15 H 0.4641 0.4428 0.0599 0.057 Uiso 1 calc R . .
C16 C 0.36390(14) 0.53267(8) 0.04898(9) 0.0387(3) Uani 1 d . . .
H16 H 0.4263 0.5612 0.0712 0.046 Uiso 1 calc R . .
C2 C 0.31777(13) 0.68431(7) 0.02299(7) 0.0310(3) Uani 1 d . . .
H2 H 0.4007 0.6662 0.0254 0.037 Uiso 1 calc R . .
O3 O 0.20486(9) 0.79116(5) 0.01900(5) 0.02670(19) Uani 1 d . . .
C3 C 0.30364(12) 0.75620(7) 0.01528(6) 0.0255(3) Uani 1 d . . .
C31 C 0.41611(13) 0.79627(7) 0.00009(7) 0.0294(3) Uani 1 d . . .
C32 C 0.49533(16) 0.76936(10) -0.04035(9) 0.0452(4) Uani 1 d . . .
H32 H 0.4799 0.7246 -0.0578 0.054 Uiso 1 calc R . .
C33 C 0.59738(18) 0.80802(12) -0.05530(11) 0.0594(6) Uani 1 d . . .
H33 H 0.6511 0.7897 -0.0832 0.071 Uiso 1 calc R . .
C34 C 0.62047(17) 0.87282(11) -0.02963(10) 0.0544(5) Uani 1 d . . .
H34 H 0.6905 0.8989 -0.0396 0.065 Uiso 1 calc R . .
C35 C 0.54210(16) 0.89996(9) 0.01054(9) 0.0444(4) Uani 1 d . . .
H35 H 0.5585 0.9445 0.0284 0.053 Uiso 1 calc R . .
C36 C 0.43940(14) 0.86207(8) 0.02475(8) 0.0349(3) Uani 1 d . . .
H36 H 0.3845 0.8813 0.0516 0.042 Uiso 1 calc R . .
O4 O -0.02792(9) 0.84785(5) 0.05842(4) 0.02674(19) Uani 1 d . . .
C4 C -0.11826(13) 0.86122(7) 0.08932(6) 0.0251(3) Uani 1 d . . .
C41 C -0.14979(13) 0.93672(7) 0.09480(7) 0.0267(3) Uani 1 d . . .
C42 C -0.12670(13) 0.98068(7) 0.04598(7) 0.0281(3) Uani 1 d . . .
H42 H -0.0867 0.9629 0.0124 0.034 Uiso 1 calc R . .
C43 C -0.16131(14) 1.04995(8) 0.04589(8) 0.0338(3) Uani 1 d . . .
H43 H -0.1472 1.0790 0.0119 0.041 Uiso 1 calc R . .
C44 C -0.21646(16) 1.07653(8) 0.09556(9) 0.0410(4) Uani 1 d . . .
H44 H -0.2402 1.1239 0.0958 0.049 Uiso 1 calc R . .
C45 C -0.23680(19) 1.03409(9) 0.14467(9) 0.0457(4) Uani 1 d . . .
H45 H -0.2731 1.0527 0.1791 0.055 Uiso 1 calc R . .
C46 C -0.20480(17) 0.96435(8) 0.14450(8) 0.0383(3) Uani 1 d . . .
H46 H -0.2205 0.9355 0.1784 0.046 Uiso 1 calc R . .
C5 C -0.19352(14) 0.81272(7) 0.11585(7) 0.0304(3) Uani 1 d . . .
H5 H -0.2528 0.8302 0.1412 0.037 Uiso 1 calc R . .
O6 O -0.11231(9) 0.70753(5) 0.07915(5) 0.02689(19) Uani 1 d . . .
C6 C -0.18900(12) 0.74067(7) 0.10828(6) 0.0250(3) Uani 1 d . . .
C61 C -0.28170(13) 0.69684(7) 0.13792(6) 0.0280(3) Uani 1 d . . .
C62 C -0.40219(15) 0.72009(9) 0.14556(8) 0.0392(3) Uani 1 d . . .
H62 H -0.4285 0.7650 0.1315 0.047 Uiso 1 calc R . .
C63 C -0.48364(17) 0.67776(11) 0.17364(10) 0.0508(5) Uani 1 d . . .
H63 H -0.5659 0.6936 0.1783 0.061 Uiso 1 calc R . .
C64 C -0.44580(19) 0.61277(10) 0.19483(9) 0.0517(5) Uani 1 d . . .
H64 H -0.5013 0.5844 0.2149 0.062 Uiso 1 calc R . .
C65 C -0.32707(18) 0.58888(9) 0.18686(8) 0.0437(4) Uani 1 d . . .
H65 H -0.3011 0.5441 0.2013 0.052 Uiso 1 calc R . .
C66 C -0.24606(15) 0.63045(8) 0.15783(7) 0.0343(3) Uani 1 d . . .
H66 H -0.1654 0.6134 0.1515 0.041 Uiso 1 calc R . .
N7 N 0.13612(12) 0.74912(6) 0.14160(6) 0.0276(2) Uani 1 d . . .
C71 C 0.12847(13) 0.69428(7) 0.17884(7) 0.0295(3) Uani 1 d . . .
H71 H 0.0808 0.6553 0.1629 0.035 Uiso 1 calc R . .
C72 C 0.18695(13) 0.69180(7) 0.23954(7) 0.0291(3) Uani 1 d . . .
H72 H 0.1788 0.6520 0.2646 0.035 Uiso 1 calc R . .
C73 C 0.25790(13) 0.74825(7) 0.26351(6) 0.0250(2) Uani 1 d . . .
C74 C 0.26622(15) 0.80505(7) 0.22454(7) 0.0331(3) Uani 1 d . . .
H74 H 0.3141 0.8445 0.2390 0.040 Uiso 1 calc R . .
C75 C 0.20384(15) 0.80335(7) 0.16448(7) 0.0330(3) Uani 1 d . . .
H75 H 0.2095 0.8426 0.1384 0.040 Uiso 1 calc R . .
N8 N -0.05265(10) 0.75234(6) -0.05008(5) 0.0254(2) Uani 1 d . . .
C81 C -0.09846(13) 0.69376(7) -0.07704(7) 0.0294(3) Uani 1 d . . .
H81 H -0.0875 0.6519 -0.0539 0.035 Uiso 1 calc R . .
C82 C -0.16115(14) 0.69130(7) -0.13708(7) 0.0301(3) Uani 1 d . . .
H82 H -0.1933 0.6487 -0.1543 0.036 Uiso 1 calc R . .
C83 C -0.17645(12) 0.75202(7) -0.17192(6) 0.0247(2) Uani 1 d . . .
C84 C -0.12837(13) 0.81296(7) -0.14398(6) 0.0268(3) Uani 1 d . . .
H84 H -0.1366 0.8555 -0.1662 0.032 Uiso 1 calc R . .
C85 C -0.06837(13) 0.81091(7) -0.08336(6) 0.0268(3) Uani 1 d . . .
H85 H -0.0370 0.8529 -0.0646 0.032 Uiso 1 calc R . .
Cl1A Cl 0.48856(6) 0.40266(4) 0.21013(4) 0.0897(2) Uani 1 d DU . .
C1A C 0.61275(16) 0.35202(10) 0.19109(9) 0.0490(4) Uani 1 d D . .
C2A C 0.6293(2) 0.28641(12) 0.21545(9) 0.0567(5) Uani 1 d D . .
H2A H 0.5732 0.2684 0.2423 0.068 Uiso 1 calc R . .
C3A C 0.7289(2) 0.24730(12) 0.20012(11) 0.0619(6) Uani 1 d . . .
H3A H 0.7424 0.2021 0.2169 0.074 Uiso 1 calc R . .
C4A C 0.8086(2) 0.27357(14) 0.16060(11) 0.0626(6) Uani 1 d . . .
H4A H 0.8765 0.2463 0.1498 0.075 Uiso 1 calc R . .
C5A C 0.79027(19) 0.33936(12) 0.13667(10) 0.0580(5) Uani 1 d . . .
H5A H 0.8458 0.3573 0.1095 0.070 Uiso 1 calc R . .
C6A C 0.69201(18) 0.37933(11) 0.15187(10) 0.0540(5) Uani 1 d D . .
H6A H 0.6792 0.4248 0.1356 0.065 Uiso 1 calc R . .
Cl1B Cl 0.0467(3) 0.49924(8) 0.15256(10) 0.0724(8) Uani 0.407(4) d PDU A -1
C1B C 0.1177(4) 0.49762(10) 0.22899(19) 0.0479(12) Uani 0.407(4) d PDU A -1
C2B C 0.2472(7) 0.4989(3) 0.2405(5) 0.051(2) Uani 0.407(4) d PDU A -1
H2B H 0.2961 0.5006 0.2066 0.062 Uiso 0.407(4) calc PR A -1
C3B C 0.3058(7) 0.4976(3) 0.3008(4) 0.0604(16) Uani 0.407(4) d PDU A -1
H3B H 0.3950 0.4985 0.3087 0.072 Uiso 0.407(4) calc PR A -1
C4B C 0.2337(11) 0.4951(3) 0.3503(5) 0.076(2) Uani 0.407(4) d PDU A -1
H4B H 0.2738 0.4943 0.3920 0.092 Uiso 0.407(4) calc PR A -1
C5B C 0.1054(9) 0.4939(3) 0.3388(4) 0.081(2) Uani 0.407(4) d PDU A -1
H5B H 0.0564 0.4921 0.3727 0.097 Uiso 0.407(4) calc PR A -1
C6B C 0.0467(8) 0.4951(3) 0.2782(4) 0.066(2) Uani 0.407(4) d PDU A -1
H6B H -0.0425 0.4943 0.2703 0.080 Uiso 0.407(4) calc PR A -1
Cl1C Cl 0.3209(7) 0.49781(14) 0.3419(5) 0.127(3) Uani 0.381(9) d PDU B -2
C1C C 0.1983(7) 0.49215(19) 0.2821(4) 0.070(2) Uani 0.381(9) d PDU B -2
C2C C 0.0798(10) 0.4739(4) 0.2953(9) 0.078(3) Uani 0.381(9) d PDU B -2
H2C H 0.0658 0.4646 0.3371 0.094 Uiso 0.381(9) calc PR B -2
C3C C -0.0182(13) 0.4692(5) 0.2478(7) 0.076(3) Uani 0.381(9) d PDU B -2
H3C H -0.0998 0.4566 0.2569 0.091 Uiso 0.381(9) calc PR B -2
C4C C 0.0024(8) 0.4830(3) 0.1869(4) 0.0541(18) Uani 0.381(9) d PDU B -2
H4C H -0.0650 0.4799 0.1540 0.065 Uiso 0.381(9) calc PR B -2
C5C C 0.1209(10) 0.5012(3) 0.1740(5) 0.0509(18) Uani 0.381(9) d PDU B -2
H5C H 0.1351 0.5105 0.1322 0.061 Uiso 0.381(9) calc PR B -2
C6C C 0.2190(11) 0.5058(4) 0.2215(6) 0.067(3) Uani 0.381(9) d PDU B -2
H6C H 0.3007 0.5184 0.2125 0.080 Uiso 0.381(9) calc PR B -2
Cl1D Cl 0.2817(7) 0.4933(2) 0.3777(4) 0.0742(18) Uani 0.210(8) d PDU C -3
C1D C 0.1943(11) 0.4938(3) 0.3047(4) 0.049(3) Uani 0.210(8) d PDU C -3
C2D C 0.0656(12) 0.4853(8) 0.3003(15) 0.057(3) Uani 0.210(8) d PDU C -3
H2D H 0.0253 0.4792 0.3367 0.069 Uiso 0.210(8) calc PR C -3
C3D C -0.004(3) 0.4857(9) 0.2417(14) 0.079(4) Uani 0.210(8) d PDU C -3
H3D H -0.0926 0.4799 0.2383 0.095 Uiso 0.210(8) calc PR C -3
C4D C 0.052(3) 0.4943(7) 0.1889(10) 0.066(3) Uani 0.210(8) d PDU C -3
H4D H 0.0033 0.4944 0.1492 0.079 Uiso 0.210(8) calc PR C -3
C5D C 0.182(2) 0.5028(6) 0.1936(8) 0.055(3) Uani 0.210(8) d PDU C -3
H5D H 0.2213 0.5089 0.1570 0.065 Uiso 0.210(8) calc PR C -3
C6D C 0.253(2) 0.5026(6) 0.2519(9) 0.049(3) Uani 0.210(8) d PDU C -3
H6D H 0.3417 0.5085 0.2553 0.059 Uiso 0.210(8) calc PR C -3
