#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000435.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_4000435
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0493997
_journal_year                    2004
_chemical_formula_moiety         'C26 H36 N2 O Zn'
_chemical_formula_sum            'C26 H36 N2 O Zn'
_chemical_formula_weight         457.94
_chemical_name_common            '(9) Zn(DBP)(Et)(py)2'
_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                 99.108(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.177(4)
_cell_length_b                   21.960(7)
_cell_length_c                   20.531(7)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     4976(3)
_diffrn_ambient_temperature      168(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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21843
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0714
_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)+(0.0425P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                5156
_reflns_number_total             8581
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4000435
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.46818(5) 0.22505(2) 0.89430(3) 0.03217(17) Uani 1 1 d . . .
Zn2 Zn 0.83384(6) 1.02933(3) 0.76859(3) 0.04098(19) Uani 1 1 d . . .
N1 N 0.5660(3) 0.28279(17) 0.83907(18) 0.0315(10) Uani 1 1 d . . .
N2 N 0.2977(3) 0.22828(18) 0.82675(18) 0.0336(10) Uani 1 1 d . . .
N3 N 0.6980(4) 1.01486(18) 0.6805(2) 0.0407(11) Uani 1 1 d . . .
N4 N 0.7328(4) 0.96657(18) 0.81748(19) 0.0412(11) Uani 1 1 d . . .
O1 O 0.4479(3) 0.28223(13) 0.96358(15) 0.0322(8) Uani 1 1 d . . .
O2 O 0.9648(3) 0.97497(14) 0.75519(14) 0.0355(8) Uani 1 1 d . . .
C1 C 0.6620(5) 0.2631(2) 0.8171(3) 0.0489(15) Uani 1 1 d . . .
H1 H 0.6854 0.2218 0.8245 0.059 Uiso 1 1 calc R . .
C2 C 0.7315(6) 0.3004(3) 0.7833(3) 0.082(2) Uani 1 1 d . . .
H2 H 0.8012 0.2846 0.7680 0.098 Uiso 1 1 calc R . .
C3 C 0.6990(7) 0.3594(3) 0.7723(3) 0.0641(19) Uani 1 1 d . . .
H3 H 0.7454 0.3856 0.7492 0.077 Uiso 1 1 calc R . .
C4 C 0.6007(6) 0.3799(3) 0.7944(4) 0.087(2) Uani 1 1 d . . .
H4 H 0.5753 0.4210 0.7874 0.104 Uiso 1 1 calc R . .
C5 C 0.5372(5) 0.3406(3) 0.8275(3) 0.075(2) Uani 1 1 d . . .
H5 H 0.4675 0.3558 0.8433 0.090 Uiso 1 1 calc R . .
C6 C 0.2503(5) 0.1749(2) 0.8062(3) 0.0448(14) Uani 1 1 d . . .
H6 H 0.2949 0.1392 0.8201 0.054 Uiso 1 1 calc R . .
C7 C 0.1411(5) 0.1684(3) 0.7660(3) 0.0499(15) Uani 1 1 d . . .
H7 H 0.1117 0.1290 0.7526 0.060 Uiso 1 1 calc R . .
C8 C 0.0751(5) 0.2189(3) 0.7457(3) 0.0552(16) Uani 1 1 d . . .
H8 H -0.0010 0.2155 0.7178 0.066 Uiso 1 1 calc R . .
C9 C 0.1207(5) 0.2749(3) 0.7662(3) 0.0601(17) Uani 1 1 d . . .
H9 H 0.0769 0.3110 0.7529 0.072 Uiso 1 1 calc R . .
C10 C 0.2317(5) 0.2775(3) 0.8068(2) 0.0473(14) Uani 1 1 d . . .
H10 H 0.2627 0.3163 0.8212 0.057 Uiso 1 1 calc R . .
C11 C 0.4507(4) 0.28469(19) 1.0291(2) 0.0281(11) Uani 1 1 d . . .
C12 C 0.3398(4) 0.2829(2) 1.0562(2) 0.0321(12) Uani 1 1 d . . .
C13 C 0.3452(4) 0.2887(2) 1.1240(2) 0.0360(13) Uani 1 1 d . . .
H13 H 0.2718 0.2900 1.1418 0.043 Uiso 1 1 calc R . .
C14 C 0.4538(5) 0.2927(2) 1.1661(2) 0.0410(14) Uani 1 1 d . . .
H14 H 0.4554 0.2948 1.2125 0.049 Uiso 1 1 calc R . .
C15 C 0.5599(5) 0.2936(2) 1.1402(3) 0.0415(14) Uani 1 1 d . . .
H15 H 0.6346 0.2961 1.1695 0.050 Uiso 1 1 calc R . .
C16 C 0.5616(4) 0.29105(19) 1.0729(2) 0.0317(12) Uani 1 1 d . . .
C17 C 0.2155(4) 0.2754(2) 1.0116(2) 0.0354(12) Uani 1 1 d . . .
C18 C 0.2096(4) 0.2127(2) 0.9783(2) 0.0434(14) Uani 1 1 d . . .
H18A H 0.1346 0.2094 0.9465 0.065 Uiso 1 1 calc R . .
H18B H 0.2112 0.1808 1.0118 0.065 Uiso 1 1 calc R . .
H18C H 0.2794 0.2077 0.9552 0.065 Uiso 1 1 calc R . .
C19 C 0.1955(5) 0.3274(2) 0.9615(3) 0.0501(15) Uani 1 1 d . . .
H19A H 0.2627 0.3285 0.9361 0.075 Uiso 1 1 calc R . .
H19B H 0.1920 0.3662 0.9848 0.075 Uiso 1 1 calc R . .
H19C H 0.1192 0.3210 0.9316 0.075 Uiso 1 1 calc R . .
C20 C 0.1092(4) 0.2777(3) 1.0509(3) 0.0563(16) Uani 1 1 d . . .
H20A H 0.1083 0.3173 1.0728 0.084 Uiso 1 1 calc R . .
H20B H 0.1188 0.2453 1.0842 0.084 Uiso 1 1 calc R . .
H20C H 0.0327 0.2719 1.0209 0.084 Uiso 1 1 calc R . .
C21 C 0.6854(4) 0.2975(2) 1.0478(3) 0.0390(13) Uani 1 1 d . . .
C22 C 0.6818(5) 0.3538(2) 1.0025(3) 0.0580(17) Uani 1 1 d . . .
H22A H 0.6683 0.3905 1.0275 0.087 Uiso 1 1 calc R . .
H22B H 0.6157 0.3492 0.9652 0.087 Uiso 1 1 calc R . .
H22C H 0.7590 0.3573 0.9859 0.087 Uiso 1 1 calc R . .
C23 C 0.7903(5) 0.3067(3) 1.1052(3) 0.0591(17) Uani 1 1 d . . .
H23A H 0.8669 0.3094 1.0878 0.089 Uiso 1 1 calc R . .
H23B H 0.7933 0.2723 1.1357 0.089 Uiso 1 1 calc R . .
H23C H 0.7773 0.3445 1.1286 0.089 Uiso 1 1 calc R . .
C24 C 0.7163(4) 0.2394(2) 1.0124(3) 0.0468(14) Uani 1 1 d . . .
H24A H 0.7947 0.2445 0.9975 0.070 Uiso 1 1 calc R . .
H24B H 0.6534 0.2318 0.9743 0.070 Uiso 1 1 calc R . .
H24C H 0.7204 0.2049 1.0429 0.070 Uiso 1 1 calc R . .
C25 C 0.5282(4) 0.13933(19) 0.9002(2) 0.0341(12) Uani 1 1 d . . .
H25A H 0.5021 0.1191 0.8572 0.041 Uiso 1 1 calc R . .
H25B H 0.6179 0.1399 0.9083 0.041 Uiso 1 1 calc R . .
C26 C 0.4840(5) 0.1018(2) 0.9542(3) 0.0520(16) Uani 1 1 d . . .
H26A H 0.5087 0.1216 0.9970 0.078 Uiso 1 1 calc R . .
H26B H 0.5194 0.0609 0.9551 0.078 Uiso 1 1 calc R . .
H26C H 0.3954 0.0987 0.9451 0.078 Uiso 1 1 calc R . .
C27 C 0.6064(5) 1.0542(2) 0.6708(3) 0.0411(13) Uani 1 1 d . . .
H27 H 0.6097 1.0886 0.6990 0.049 Uiso 1 1 calc R . .
C28 C 0.5080(5) 1.0480(3) 0.6227(3) 0.0524(15) Uani 1 1 d . . .
H28 H 0.4452 1.0775 0.6176 0.063 Uiso 1 1 calc R . .
C29 C 0.5014(5) 0.9979(3) 0.5816(3) 0.0661(18) Uani 1 1 d . . .
H29 H 0.4330 0.9917 0.5485 0.079 Uiso 1 1 calc R . .
C30 C 0.5974(5) 0.9567(3) 0.5899(3) 0.0660(18) Uani 1 1 d . . .
H30 H 0.5961 0.9217 0.5625 0.079 Uiso 1 1 calc R . .
C31 C 0.6939(5) 0.9678(3) 0.6388(3) 0.0513(15) Uani 1 1 d . . .
H31 H 0.7611 0.9408 0.6431 0.062 Uiso 1 1 calc R . .
C32 C 0.6680(4) 0.9818(2) 0.8633(2) 0.0407(13) Uani 1 1 d . . .
H32 H 0.6678 1.0232 0.8766 0.049 Uiso 1 1 calc R . .
C33 C 0.6004(5) 0.9406(2) 0.8928(3) 0.0506(16) Uani 1 1 d . . .
H33 H 0.5530 0.9537 0.9247 0.061 Uiso 1 1 calc R . .
C34 C 0.6030(5) 0.8803(3) 0.8750(3) 0.0481(15) Uani 1 1 d . . .
H34 H 0.5584 0.8507 0.8950 0.058 Uiso 1 1 calc R . .
C35 C 0.6703(6) 0.8637(2) 0.8285(3) 0.0639(19) Uani 1 1 d . . .
H35 H 0.6731 0.8225 0.8148 0.077 Uiso 1 1 calc R . .
C36 C 0.7341(6) 0.9079(2) 0.8015(3) 0.070(2) Uani 1 1 d . . .
H36 H 0.7821 0.8958 0.7695 0.083 Uiso 1 1 calc R . .
C37 C 1.0837(5) 0.98691(19) 0.7635(2) 0.0316(12) Uani 1 1 d . . .
C38 C 1.1403(4) 1.0050(2) 0.7087(2) 0.0252(11) Uani 1 1 d . . .
C39 C 1.2613(5) 1.0230(2) 0.7197(2) 0.0370(13) Uani 1 1 d . . .
H39 H 1.2966 1.0373 0.6835 0.044 Uiso 1 1 calc R . .
C40 C 1.3317(5) 1.0208(2) 0.7808(3) 0.0490(15) Uani 1 1 d . . .
H40 H 1.4133 1.0346 0.7874 0.059 Uiso 1 1 calc R . .
C41 C 1.2793(6) 0.9979(2) 0.8325(3) 0.0542(16) Uani 1 1 d . . .
H41 H 1.3283 0.9947 0.8746 0.065 Uiso 1 1 calc R . .
C42 C 1.1591(6) 0.9794(2) 0.8262(2) 0.0413(14) Uani 1 1 d . . .
C43 C 1.0714(4) 1.0032(2) 0.6374(2) 0.0316(12) Uani 1 1 d . . .
C44 C 1.0177(5) 0.9395(2) 0.6226(2) 0.0409(13) Uani 1 1 d . . .
H44A H 0.9682 0.9285 0.6562 0.061 Uiso 1 1 calc R . .
H44B H 1.0835 0.9099 0.6232 0.061 Uiso 1 1 calc R . .
H44C H 0.9672 0.9394 0.5790 0.061 Uiso 1 1 calc R . .
C45 C 1.1552(5) 1.0156(3) 0.5859(2) 0.0476(15) Uani 1 1 d . . .
H45A H 1.1082 1.0130 0.5414 0.071 Uiso 1 1 calc R . .
H45B H 1.2204 0.9853 0.5906 0.071 Uiso 1 1 calc R . .
H45C H 1.1903 1.0565 0.5928 0.071 Uiso 1 1 calc R . .
C46 C 0.9728(4) 1.0526(2) 0.6263(2) 0.0386(13) Uani 1 1 d . . .
H46A H 0.9294 1.0499 0.5811 0.058 Uiso 1 1 calc R . .
H46B H 1.0105 1.0929 0.6335 0.058 Uiso 1 1 calc R . .
H46C H 0.9157 1.0466 0.6574 0.058 Uiso 1 1 calc R . .
C47 C 1.1141(6) 0.9483(3) 0.8850(2) 0.0620(18) Uani 1 1 d . . .
C48 C 1.2157(7) 0.9374(3) 0.9430(3) 0.092(3) Uani 1 1 d . . .
H48A H 1.2808 0.9141 0.9278 0.139 Uiso 1 1 calc R . .
H48B H 1.1839 0.9146 0.9775 0.139 Uiso 1 1 calc R . .
H48C H 1.2475 0.9767 0.9607 0.139 Uiso 1 1 calc R . .
C49 C 1.0197(6) 0.9889(3) 0.9115(3) 0.072(2) Uani 1 1 d . . .
H49A H 1.0584 1.0268 0.9291 0.108 Uiso 1 1 calc R . .
H49B H 0.9872 0.9673 0.9466 0.108 Uiso 1 1 calc R . .
H49C H 0.9536 0.9983 0.8756 0.108 Uiso 1 1 calc R . .
C50 C 1.0565(7) 0.8867(3) 0.8629(3) 0.085(2) Uani 1 1 d . . .
H50A H 0.9917 0.8929 0.8253 0.127 Uiso 1 1 calc R . .
H50B H 1.0226 0.8682 0.8994 0.127 Uiso 1 1 calc R . .
H50C H 1.1183 0.8597 0.8499 0.127 Uiso 1 1 calc R . .
C51 C 0.8241(5) 1.1155(2) 0.7964(3) 0.0531(16) Uani 1 1 d . . .
H51A H 0.8502 1.1413 0.7616 0.064 Uiso 1 1 calc R . .
H51B H 0.7377 1.1250 0.7972 0.064 Uiso 1 1 calc R . .
C52 C 0.8959(6) 1.1356(3) 0.8624(3) 0.0665(18) Uani 1 1 d . . .
H52A H 0.8727 1.1105 0.8978 0.100 Uiso 1 1 calc R . .
H52B H 0.8783 1.1784 0.8703 0.100 Uiso 1 1 calc R . .
H52C H 0.9827 1.1307 0.8614 0.100 Uiso 1 1 calc R . .
