#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000307.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_4000307
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020987z
_journal_year                    2003
_chemical_formula_moiety
'[Zn(4,4'-biPy)(DBM)2]*(4,4'-Bipyridyl)*2(tert-'
_chemical_formula_sum            'C70 H66 N4 O4 Zn'
_chemical_formula_weight         1092.64
_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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.61(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.109(3)
_cell_length_b                   25.834(4)
_cell_length_c                   10.185(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                     5884(2)
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34629
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.7575
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7580
_refine_ls_number_restraints     425
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0509
_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)+(0.0450P)²+6.9059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                6014
_reflns_number_total             7580
_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^)+(0.0450P)^2^+6.9059P] 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^)+(0.0450P)^2^+6.9059P] 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      C2/c
_cod_database_code               4000307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.2500 0.2500 0.0000 0.02850(9) Uani 1 d S . .
O1 O 0.23266(6) 0.21426(5) 0.16797(13) 0.0334(3) Uani 1 d . . .
O3 O 0.26139(6) 0.17801(5) -0.07964(13) 0.0327(3) Uani 1 d . . .
N7 N 0.34486(7) 0.24931(7) 0.09700(16) 0.0340(3) Uani 1 d . . .
C1 C 0.24127(8) 0.16695(8) 0.19658(19) 0.0321(4) Uani 1 d . . .
C2 C 0.26155(10) 0.12920(8) 0.1184(2) 0.0370(4) Uani 1 d . . .
H2 H 0.2690 0.0956 0.1566 0.044 Uiso 1 calc R . .
C3 C 0.27182(9) 0.13663(8) -0.01059(19) 0.0321(4) Uani 1 d . . .
C11 C 0.23083(9) 0.14988(8) 0.3295(2) 0.0364(4) Uani 1 d . . .
C12 C 0.24458(10) 0.18389(9) 0.4391(2) 0.0406(5) Uani 1 d . . .
H12 H 0.2605 0.2171 0.4285 0.049 Uiso 1 calc R . .
C13 C 0.23517(11) 0.16979(10) 0.5638(2) 0.0477(6) Uani 1 d . . .
H13 H 0.2456 0.1929 0.6386 0.057 Uiso 1 calc R . .
C14 C 0.21066(12) 0.12201(11) 0.5784(2) 0.0555(6) Uani 1 d . . .
H14 H 0.2033 0.1126 0.6629 0.067 Uiso 1 calc R . .
C15 C 0.19685(14) 0.08802(12) 0.4709(3) 0.0625(8) Uani 1 d . . .
H15 H 0.1799 0.0553 0.4814 0.075 Uiso 1 calc R . .
C16 C 0.20757(12) 0.10139(10) 0.3474(2) 0.0526(6) Uani 1 d . . .
H16 H 0.1990 0.0773 0.2745 0.063 Uiso 1 calc R . .
C31 C 0.29857(10) 0.09274(8) -0.0725(2) 0.0362(4) Uani 1 d . . .
C32 C 0.29355(12) 0.04104(9) -0.0381(2) 0.0481(6) Uani 1 d . . .
H32 H 0.2722 0.0323 0.0272 0.058 Uiso 1 calc R . .
C33 C 0.31940(14) 0.00246(10) -0.0979(3) 0.0594(7) Uani 1 d . . .
H33 H 0.3159 -0.0326 -0.0732 0.071 Uiso 1 calc R . .
C34 C 0.35035(14) 0.01453(10) -0.1937(2) 0.0571(7) Uani 1 d . . .
H34 H 0.3680 -0.0122 -0.2347 0.069 Uiso 1 calc R . .
C35 C 0.35560(12) 0.06537(10) -0.2296(2) 0.0502(6) Uani 1 d . . .
H35 H 0.3767 0.0738 -0.2955 0.060 Uiso 1 calc R . .
C36 C 0.32983(10) 0.10422(9) -0.1688(2) 0.0405(5) Uani 1 d . . .
H36 H 0.3337 0.1393 -0.1936 0.049 Uiso 1 calc R . .
C71 C 0.36659(9) 0.26027(11) 0.2283(2) 0.0490(6) Uani 1 d . . .
H71 H 0.3393 0.2692 0.2804 0.059 Uiso 1 calc R . .
C72 C 0.42687(9) 0.25924(10) 0.2920(2) 0.0448(6) Uani 1 d . . .
H72 H 0.4404 0.2673 0.3858 0.054 Uiso 1 calc R . .
C73 C 0.46749(7) 0.24640(7) 0.21796(18) 0.0283(3) Uani 1 d . . .
C74 C 0.44486(9) 0.23422(8) 0.0823(2) 0.0348(4) Uani 1 d . . .
H74 H 0.4710 0.2244 0.0281 0.042 Uiso 1 calc R . .
C75 C 0.38379(9) 0.23648(8) 0.0262(2) 0.0345(4) Uani 1 d . . .
H75 H 0.3690 0.2285 -0.0673 0.041 Uiso 1 calc R . .
N7A N 0.43544(13) 0.09560(12) 0.5304(3) 0.0723(7) Uani 1 d . . .
C71A C 0.49047(16) 0.07848(15) 0.5397(3) 0.0764(9) Uani 1 d . . .
H71A H 0.5124 0.0653 0.6248 0.092 Uiso 1 calc R . .
C72A C 0.51786(14) 0.07853(12) 0.4345(3) 0.0609(7) Uani 1 d . . .
H72A H 0.5576 0.0662 0.4478 0.073 Uiso 1 calc R . .
C73A C 0.48653(11) 0.09690(9) 0.3084(2) 0.0443(5) Uani 1 d . . .
C74A C 0.42888(12) 0.11477(9) 0.2972(3) 0.0492(6) Uani 1 d . . .
H74A H 0.4055 0.1275 0.2129 0.059 Uiso 1 calc R . .
C75A C 0.40588(14) 0.11387(11) 0.4094(3) 0.0600(7) Uani 1 d . . .
H75A H 0.3667 0.1270 0.4002 0.072 Uiso 1 calc R . .
C1B C 0.00385(18) 0.20399(13) 0.2753(3) 0.0495(14) Uani 0.50 d PDU A -1
C2B C 0.06456(17) 0.21239(16) 0.3169(4) 0.0672(15) Uani 0.50 d PDU A -1
H2B H 0.0910 0.1840 0.3440 0.081 Uiso 0.50 calc PR A -1
C3B C 0.0869(2) 0.26183(18) 0.3190(4) 0.094(2) Uani 0.50 d PDU A -1
H3B H 0.1288 0.2676 0.3477 0.112 Uiso 0.50 calc PR A -1
C4B C 0.0486(3) 0.30289(15) 0.2797(5) 0.087(2) Uani 0.50 d PDU A -1
H4B H 0.0640 0.3370 0.2812 0.105 Uiso 0.50 calc PR A -1
C5B C -0.0121(2) 0.29460(15) 0.2381(6) 0.084(3) Uani 0.50 d PDU A -1
H5B H -0.0386 0.3230 0.2110 0.101 Uiso 0.50 calc PR A -1
C6B C -0.03449(19) 0.24511(16) 0.2360(5) 0.0737(17) Uani 0.50 d PDU A -1
H6B H -0.0764 0.2393 0.2073 0.088 Uiso 0.50 calc PR A -1
C7B C -0.02290(16) 0.14922(18) 0.2715(4) 0.0595(13) Uani 0.50 d PDU A -1
C8B C 0.0255(3) 0.10897(18) 0.3231(7) 0.094(3) Uani 0.50 d PDU A -1
H8B1 H 0.0536 0.1090 0.2653 0.141 Uiso 0.50 calc PR A -1
H8B2 H 0.0072 0.0747 0.3207 0.141 Uiso 0.50 calc PR A -1
H8B3 H 0.0470 0.1173 0.4166 0.141 Uiso 0.50 calc PR A -1
C9B C -0.0562(2) 0.1340(2) 0.1283(6) 0.087(2) Uani 0.50 d PDU A -1
H9B1 H -0.0280 0.1318 0.0711 0.131 Uiso 0.50 calc PR A -1
H9B2 H -0.0867 0.1601 0.0912 0.131 Uiso 0.50 calc PR A -1
H9B3 H -0.0754 0.1003 0.1302 0.131 Uiso 0.50 calc PR A -1
C10B C -0.0668(2) 0.1461(2) 0.3606(5) 0.0742(17) Uani 0.50 d PDU A -1
H10A H -0.0828 0.1108 0.3575 0.111 Uiso 0.50 calc PR A -1
H10B H -0.0997 0.1704 0.3271 0.111 Uiso 0.50 calc PR A -1
H10C H -0.0461 0.1549 0.4543 0.111 Uiso 0.50 calc PR A -1
C1C C 0.00247(16) 0.05836(13) 0.6739(4) 0.0607(14) Uani 0.50 d PDU B -1
C2C C 0.0284(2) 0.02515(15) 0.5997(4) 0.0682(15) Uani 0.50 d PDU B -1
H2C H 0.0045 0.0086 0.5213 0.082 Uiso 0.50 calc PR B -1
C3C C 0.0890(2) 0.01585(17) 0.6388(6) 0.088(2) Uani 0.50 d PDU B -1
H3C H 0.1068 -0.0071 0.5874 0.105 Uiso 0.50 calc PR B -1
C4C C 0.1237(2) 0.0397(2) 0.7523(6) 0.099(3) Uani 0.50 d PDU B -1
H4C H 0.1655 0.0333 0.7793 0.119 Uiso 0.50 calc PR B -1
C5C C 0.0978(3) 0.0730(3) 0.8266(5) 0.126(4) Uani 0.50 d PDU B -1
H5C H 0.1218 0.0895 0.9049 0.151 Uiso 0.50 calc PR B -1
C6C C 0.0373(2) 0.0822(2) 0.7874(5) 0.099(3) Uani 0.50 d PDU B -1
H6C H 0.0195 0.1052 0.8387 0.119 Uiso 0.50 calc PR B -1
C7C C -0.0654(3) 0.06830(18) 0.6286(5) 0.0777(19) Uani 0.50 d PDU B -1
C8C C -0.0958(3) 0.0531(5) 0.7392(9) 0.193(7) Uani 0.50 d PDU B -1
H8C1 H -0.0876 0.0795 0.8108 0.289 Uiso 0.50 calc PR B -1
H8C2 H -0.0802 0.0196 0.7777 0.289 Uiso 0.50 calc PR B -1
H8C3 H -0.1390 0.0505 0.7005 0.289 Uiso 0.50 calc PR B -1
C9C C -0.0948(3) 0.0369(3) 0.5028(8) 0.136(4) Uani 0.50 d PDU B -1
H9C1 H -0.0902 -0.0001 0.5240 0.204 Uiso 0.50 calc PR B -1
H9C2 H -0.0755 0.0450 0.4298 0.204 Uiso 0.50 calc PR B -1
H9C3 H -0.1374 0.0456 0.4736 0.204 Uiso 0.50 calc PR B -1
C10C C -0.0793(3) 0.1249(2) 0.5947(11) 0.175(6) Uani 0.50 d PDU B -1
H10D H -0.1224 0.1291 0.5560 0.262 Uiso 0.50 calc PR B -1
H10E H -0.0576 0.1365 0.5288 0.262 Uiso 0.50 calc PR B -1
H10F H -0.0668 0.1457 0.6775 0.262 Uiso 0.50 calc PR B -1
