#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000101.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_4000101
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_moiety         '[Zn(2-MePy)(DBM)2]'
_chemical_formula_sum            'C36 H29 N O4 Zn'
_chemical_formula_weight         604.97
_chemical_name_common            Bis(dibenzoylmethanato)(2-methylpyridine)zinc(
_chemical_name_systematic
;
 Bis(1,3-diphenyl-1,3-propanediono)(2-methylpyridine)zinc(II)
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                   21.189(3)
_cell_length_b                   28.212(4)
_cell_length_c                   10.050(2)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     6007.7(17)
_diffrn_ambient_temperature      173(2)
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17502
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0251
_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)+(0.0414P)²+2.9494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                3697
_reflns_number_total             3881
_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^)+(0.0414P)^2^+2.9494P] 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^)+(0.0414P)^2^+2.9494P] 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      Fdd2
_cod_database_code               4000101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
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 -0.7500 0.2500 0.90311(2) 0.03336(7) Uani 1 d S . .
O1 O -0.72582(5) 0.30653(4) 1.00818(13) 0.0418(2) Uani 1 d . . .
C1 C -0.76196(8) 0.32648(6) 1.09258(16) 0.0333(3) Uani 1 d . . .
C11 C -0.72870(7) 0.35779(6) 1.19123(14) 0.0340(3) Uani 1 d . . .
C12 C -0.66453(7) 0.35051(7) 1.21256(17) 0.0415(3) Uani 1 d . . .
H12 H -0.6428 0.3268 1.1635 0.050 Uiso 1 calc R . .
C13 C -0.63198(8) 0.37775(7) 1.3053(2) 0.0503(4) Uani 1 d . . .
H13 H -0.5882 0.3725 1.3194 0.060 Uiso 1 calc R . .
C14 C -0.66308(9) 0.41237(7) 1.37697(19) 0.0503(4) Uani 1 d . . .
H14 H -0.6408 0.4307 1.4409 0.060 Uiso 1 calc R . .
C15 C -0.72661(9) 0.42027(7) 1.35553(19) 0.0473(4) Uani 1 d . . .
H15 H -0.7479 0.4441 1.4047 0.057 Uiso 1 calc R . .
C16 C -0.75957(8) 0.39346(6) 1.26221(17) 0.0399(3) Uani 1 d . . .
H16 H -0.8031 0.3994 1.2468 0.048 Uiso 1 calc R . .
C2 C -0.82731(7) 0.32135(6) 1.10016(16) 0.0371(3) Uani 1 d . . .
H2 H -0.8484 0.3358 1.1730 0.045 Uiso 1 calc R . .
O3 O -0.84212(5) 0.27382(4) 0.90895(12) 0.0411(2) Uani 1 d . . .
C3 C -0.86435(7) 0.29626(5) 1.00768(15) 0.0334(3) Uani 1 d . . .
C31 C -0.93473(7) 0.29617(6) 1.02117(16) 0.0373(3) Uani 1 d . . .
C32 C -0.96709(9) 0.31821(10) 1.1267(3) 0.0705(8) Uani 1 d . . .
H32 H -0.9439 0.3342 1.1940 0.085 Uiso 1 calc R . .
C33 C -1.03238(10) 0.31682(11) 1.1336(3) 0.0791(9) Uani 1 d . . .
H33 H -1.0537 0.3316 1.2057 0.095 Uiso 1 calc R . .
C34 C -1.06651(9) 0.29392(8) 1.0352(2) 0.0578(5) Uani 1 d . . .
H34 H -1.1113 0.2942 1.0374 0.069 Uiso 1 calc R . .
C35 C -1.03533(9) 0.27068(8) 0.9343(2) 0.0532(5) Uani 1 d . . .
H35 H -1.0587 0.2539 0.8689 0.064 Uiso 1 calc R . .
C36 C -0.96990(8) 0.27167(7) 0.92730(18) 0.0427(4) Uani 1 d . . .
H36 H -0.9490 0.2554 0.8574 0.051 Uiso 1 calc R . .
N4 N -0.7500 0.2500 0.70009(17) 0.0297(3) Uani 1 d S . .
C41 C -0.75811(7) 0.20954(6) 0.63204(17) 0.0384(3) Uani 1 d . . .
H41 H -0.7641 0.1808 0.6795 0.046 Uiso 0.50 calc PR A -1
C44 C -0.7719(2) 0.16590(13) 0.6952(4) 0.0479(8) Uani 0.50 d P B -2
H44A H -0.7391 0.1588 0.7610 0.072 Uiso 0.50 calc PR B -2
H44B H -0.7732 0.1406 0.6285 0.072 Uiso 0.50 calc PR B -2
H44C H -0.8129 0.1681 0.7398 0.072 Uiso 0.50 calc PR B -2
C42 C -0.75798(9) 0.20869(10) 0.4941(2) 0.0596(6) Uani 1 d . . .
H42 H -0.7634 0.1796 0.4480 0.072 Uiso 1 calc R . .
C43 C -0.7500 0.2500 0.4249(2) 0.0654(10) Uani 1 d S . .
H43 H -0.7500 0.2500 0.3303 0.078 Uiso 1 calc SR . .
