#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000102.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_4000102
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_moiety         '[Cd(2-MePy)2(DBM)2]'
_chemical_formula_sum            'C42 H36 Cd N2 O4'
_chemical_formula_weight         745.13
_chemical_melting_point          'See paper'
_chemical_name_common            Bis(dibenzoylmethanato)bis(2-methylpyridine)ca
_chemical_name_systematic
;
 Bis(1,3-diphenyl-1,3-propanediono)bis(2-methylpyridine)cadmium(II), cis form
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.953(2)
_cell_length_b                   15.902(3)
_cell_length_c                   16.000(3)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3462.8(10)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40921
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         40921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                29045
_reflns_number_total             40921
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4000102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Cd Cd 0.752198(8) 0.104438(6) 0.412547(7) 0.02766(3) Uani 1 d . . .
O1 O 0.83719(7) 0.02981(6) 0.33177(6) 0.0336(2) Uani 1 d . . .
C1 C 0.80669(12) 0.01157(8) 0.25263(10) 0.0334(4) Uani 1 d . . .
C11 C 0.88713(12) -0.00486(9) 0.20466(10) 0.0366(4) Uani 1 d . . .
C12 C 0.98063(13) 0.02483(10) 0.23922(12) 0.0462(4) Uani 1 d . . .
H12 H 0.9927 0.0536 0.2925 0.055 Uiso 1 calc R . .
C13 C 1.05721(14) 0.01350(11) 0.19776(13) 0.0590(5) Uani 1 d . . .
H13 H 1.1206 0.0354 0.2220 0.071 Uiso 1 calc R . .
C14 C 1.04065(17) -0.02959(13) 0.12145(14) 0.0676(6) Uani 1 d . . .
H14 H 1.0928 -0.0376 0.0928 0.081 Uiso 1 calc R . .
C15 C 0.94931(17) -0.06091(12) 0.08675(12) 0.0649(6) Uani 1 d . . .
H15 H 0.9386 -0.0912 0.0344 0.078 Uiso 1 calc R . .
C16 C 0.87163(14) -0.04881(10) 0.12744(11) 0.0506(5) Uani 1 d . . .
H16 H 0.8083 -0.0705 0.1026 0.061 Uiso 1 calc R . .
C2 C 0.70895(12) 0.00601(8) 0.20805(9) 0.0356(4) Uani 1 d . . .
H2 H 0.6979 -0.0085 0.1491 0.043 Uiso 1 calc R . .
O3 O 0.62640(7) 0.04413(6) 0.31676(6) 0.0331(2) Uani 1 d . . .
C3 C 0.62509(11) 0.01967(8) 0.24152(10) 0.0315(3) Uani 1 d . . .
C31 C 0.52464(12) 0.00489(8) 0.18559(9) 0.0328(3) Uani 1 d . . .
C32 C 0.50723(13) -0.04172(9) 0.10963(10) 0.0405(4) Uani 1 d . . .
H32 H 0.5607 -0.0670 0.0911 0.049 Uiso 1 calc R . .
C33 C 0.41275(14) -0.05129(10) 0.06130(11) 0.0484(5) Uani 1 d . . .
H33 H 0.4020 -0.0826 0.0095 0.058 Uiso 1 calc R . .
C34 C 0.33413(13) -0.01610(9) 0.08720(12) 0.0469(4) Uani 1 d . . .
H34 H 0.2695 -0.0225 0.0532 0.056 Uiso 1 calc R . .
C35 C 0.34976(12) 0.02868(9) 0.16320(11) 0.0443(4) Uani 1 d . . .
H35 H 0.2958 0.0523 0.1822 0.053 Uiso 1 calc R . .
C36 C 0.44451(12) 0.03887(9) 0.21138(10) 0.0371(4) Uani 1 d . . .
H36 H 0.4547 0.0699 0.2633 0.045 Uiso 1 calc R . .
O4 O 0.76774(7) -0.00049(5) 0.51084(6) 0.0310(2) Uani 1 d . . .
C4 C 0.70534(10) -0.02086(8) 0.55418(8) 0.0246(3) Uani 1 d . . .
C41 C 0.72386(9) -0.10452(8) 0.60005(8) 0.0248(3) Uani 1 d . . .
C42 C 0.81643(12) -0.13872(9) 0.61442(11) 0.0456(4) Uani 1 d . . .
H42 H 0.8672 -0.1095 0.5956 0.055 Uiso 1 calc R . .
C43 C 0.83688(13) -0.21548(10) 0.65610(13) 0.0592(5) Uani 1 d . . .
H43 H 0.9014 -0.2381 0.6659 0.071 Uiso 1 calc R . .
C44 C 0.76400(13) -0.25883(9) 0.68319(10) 0.0452(4) Uani 1 d . . .
H44 H 0.7782 -0.3109 0.7124 0.054 Uiso 1 calc R . .
C45 C 0.67058(12) -0.22627(8) 0.66769(9) 0.0357(4) Uani 1 d . . .
H45 H 0.6197 -0.2564 0.6855 0.043 Uiso 1 calc R . .
C46 C 0.65020(11) -0.14979(8) 0.62625(9) 0.0291(3) Uani 1 d . . .
H46 H 0.5853 -0.1279 0.6156 0.035 Uiso 1 calc R . .
C5 C 0.62599(10) 0.02793(7) 0.56601(8) 0.0251(3) Uani 1 d . . .
H5 H 0.5846 0.0035 0.5993 0.030 Uiso 1 calc R . .
O6 O 0.64427(7) 0.15019(5) 0.48517(6) 0.0334(2) Uani 1 d . . .
C6 C 0.60082(10) 0.10903(8) 0.53403(8) 0.0255(3) Uani 1 d . . .
C61 C 0.51886(10) 0.15589(8) 0.56142(8) 0.0245(3) Uani 1 d . . .
C62 C 0.44958(10) 0.11751(8) 0.59887(8) 0.0269(3) Uani 1 d . . .
H62 H 0.4538 0.0588 0.6102 0.032 Uiso 1 calc R . .
C63 C 0.37422(11) 0.16405(8) 0.61986(9) 0.0327(3) Uani 1 d . . .
H63 H 0.3269 0.1370 0.6451 0.039 Uiso 1 calc R . .
C64 C 0.36753(12) 0.24964(9) 0.60423(10) 0.0367(4) Uani 1 d . . .
H64 H 0.3155 0.2813 0.6183 0.044 Uiso 1 calc R . .
C65 C 0.43719(12) 0.28905(9) 0.56798(10) 0.0376(4) Uani 1 d . . .
H65 H 0.4339 0.3480 0.5583 0.045 Uiso 1 calc R . .
C66 C 0.51145(11) 0.24241(8) 0.54587(9) 0.0321(3) Uani 1 d . . .
H66 H 0.5581 0.2695 0.5198 0.038 Uiso 1 calc R . .
N7 N 0.76446(9) 0.21690(7) 0.31846(7) 0.0306(3) Uani 1 d . . .
C71 C 0.85331(12) 0.22764(9) 0.30032(9) 0.0352(4) Uani 1 d . . .
H71 H 0.9042 0.1893 0.3244 0.042 Uiso 1 calc R . .
C72 C 0.87459(12) 0.29114(9) 0.24880(10) 0.0387(4) Uani 1 d . . .
H72 H 0.9382 0.2961 0.2370 0.046 Uiso 1 calc R . .
C73 C 0.80104(12) 0.34725(9) 0.21484(10) 0.0400(4) Uani 1 d . . .
H73 H 0.8130 0.3918 0.1789 0.048 Uiso 1 calc R . .
C74 C 0.71034(12) 0.33798(8) 0.23364(9) 0.0347(4) Uani 1 d . . .
H74 H 0.6595 0.3771 0.2119 0.042 Uiso 1 calc R . .
C75 C 0.69258(11) 0.27121(8) 0.28462(9) 0.0297(3) Uani 1 d . . .
C76 C 0.59292(11) 0.25786(9) 0.30243(10) 0.0384(4) Uani 1 d . . .
H76A H 0.5615 0.2095 0.2694 0.058 Uiso 1 calc R . .
H76B H 0.5527 0.3082 0.2859 0.058 Uiso 1 calc R . .
H76C H 0.5992 0.2471 0.3637 0.058 Uiso 1 calc R . .
N8 N 0.89421(9) 0.16771(7) 0.50263(8) 0.0351(3) Uani 1 d . . .
C81 C 0.97388(13) 0.11795(10) 0.51704(12) 0.0508(5) Uani 1 d . . .
H81 H 0.9668 0.0626 0.4941 0.061 Uiso 1 calc R . .
C82 C 1.06459(13) 0.14177(12) 0.56268(13) 0.0581(5) Uani 1 d . . .
H82 H 1.1188 0.1042 0.5715 0.070 Uiso 1 calc R . .
C83 C 1.07453(13) 0.22171(12) 0.59526(11) 0.0545(5) Uani 1 d . . .
H83 H 1.1365 0.2409 0.6267 0.065 Uiso 1 calc R . .
C84 C 0.99440(13) 0.27390(10) 0.58223(10) 0.0453(4) Uani 1 d . . .
H84 H 1.0007 0.3294 0.6047 0.054 Uiso 1 calc R . .
C85 C 0.90394(12) 0.24535(9) 0.53607(9) 0.0351(4) Uani 1 d . . .
C86 C 0.81427(12) 0.29963(10) 0.52135(11) 0.0494(4) Uani 1 d . . .
H86A H 0.8018 0.3227 0.4631 0.074 Uiso 1 calc R . .
H86B H 0.8246 0.3458 0.5629 0.074 Uiso 1 calc R . .
H86C H 0.7577 0.2660 0.5283 0.074 Uiso 1 calc R . .
