#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000442.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_4000442
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0493997
_journal_year                    2004
_chemical_formula_moiety         'C40.50 H54.50 N2.50 O2 Zn'
_chemical_formula_sum            'C40.5 H54.5 N2.5 O2 Zn'
_chemical_formula_weight         673.74
_chemical_name_common            '(12) Zn(DBP)2(py)2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.641(2)
_cell_angle_beta                 99.233(2)
_cell_angle_gamma                90.565(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7390(13)
_cell_length_b                   11.7125(15)
_cell_length_c                   16.829(2)
_cell_measurement_temperature    168(2)
_cell_volume                     1846.8(4)
_diffrn_ambient_temperature      168(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8476
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.5
_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   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                4268
_reflns_number_total             5280
_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      P-1
_cod_original_formula_sum        'C40.50 H54.50 N2.50 O2 Zn'
_cod_database_code               4000442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.58211(3) 0.82880(2) 0.701154(18) 0.02501(11) Uani 1 1 d . . .
N1 N 0.7577(2) 0.80986(17) 0.78394(12) 0.0257(5) Uani 1 1 d . . .
N2 N 0.6336(2) 0.79354(17) 0.58329(12) 0.0258(5) Uani 1 1 d . . .
O1 O 0.56034(16) 0.99520(13) 0.72591(9) 0.0241(4) Uani 1 1 d . . .
O2 O 0.45143(16) 0.69904(14) 0.67791(10) 0.0277(4) Uani 1 1 d . . .
C1 C 0.6003(2) 1.0756(2) 0.79689(15) 0.0223(6) Uani 1 1 d . . .
C2 C 0.5116(3) 1.0997(2) 0.85743(15) 0.0259(6) Uani 1 1 d . . .
C3 C 0.5651(3) 1.1716(2) 0.93427(16) 0.0331(7) Uani 1 1 d . . .
H3 H 0.5088 1.1845 0.9763 0.040 Uiso 1 1 calc R . .
C4 C 0.6959(3) 1.2242(2) 0.95118(17) 0.0369(7) Uani 1 1 d . . .
H4 H 0.7317 1.2684 1.0051 0.044 Uiso 1 1 calc R . .
C5 C 0.7750(3) 1.2124(2) 0.88914(16) 0.0320(7) Uani 1 1 d . . .
H5 H 0.8630 1.2536 0.9001 0.038 Uiso 1 1 calc R . .
C6 C 0.7299(2) 1.1418(2) 0.81086(15) 0.0246(6) Uani 1 1 d . . .
C7 C 0.3575(3) 1.0572(2) 0.83807(15) 0.0271(6) Uani 1 1 d . . .
C8 C 0.2781(3) 1.1105(3) 0.90825(18) 0.0447(8) Uani 1 1 d . . .
H8A H 0.2826 1.1960 0.9169 0.067 Uiso 1 1 calc R . .
H8B H 0.3204 1.0880 0.9591 0.067 Uiso 1 1 calc R . .
H8C H 0.1805 1.0814 0.8934 0.067 Uiso 1 1 calc R . .
C9 C 0.2889(3) 1.0969(2) 0.76073(16) 0.0320(6) Uani 1 1 d . . .
H9A H 0.2904 1.1827 0.7723 0.048 Uiso 1 1 calc R . .
H9B H 0.1922 1.0657 0.7451 0.048 Uiso 1 1 calc R . .
H9C H 0.3401 1.0678 0.7153 0.048 Uiso 1 1 calc R . .
C10 C 0.3408(3) 0.9240(2) 0.82636(17) 0.0375(7) Uani 1 1 d . . .
H10A H 0.2416 0.9001 0.8140 0.056 Uiso 1 1 calc R . .
H10B H 0.3836 0.9012 0.8771 0.056 Uiso 1 1 calc R . .
H10C H 0.3866 0.8854 0.7805 0.056 Uiso 1 1 calc R . .
C11 C 0.8146(3) 1.1433(2) 0.74160(16) 0.0270(6) Uani 1 1 d . . .
C12 C 0.7187(3) 1.1749(2) 0.66880(17) 0.0364(7) Uani 1 1 d . . .
H12A H 0.6325 1.1257 0.6559 0.055 Uiso 1 1 calc R . .
H12B H 0.7657 1.1618 0.6205 0.055 Uiso 1 1 calc R . .
H12C H 0.6964 1.2575 0.6835 0.055 Uiso 1 1 calc R . .
C13 C 0.9349(3) 1.2367(2) 0.76785(19) 0.0414(7) Uani 1 1 d . . .
H13A H 0.8983 1.3134 0.7881 0.062 Uiso 1 1 calc R . .
H13B H 0.9803 1.2395 0.7203 0.062 Uiso 1 1 calc R . .
H13C H 1.0027 1.2169 0.8119 0.062 Uiso 1 1 calc R . .
C14 C 0.8801(3) 1.0251(2) 0.71344(16) 0.0301(6) Uani 1 1 d . . .
H14A H 0.9407 1.0058 0.7606 0.045 Uiso 1 1 calc R . .
H14B H 0.9350 1.0307 0.6704 0.045 Uiso 1 1 calc R . .
H14C H 0.8062 0.9637 0.6914 0.045 Uiso 1 1 calc R . .
C15 C 0.3391(3) 0.6373(2) 0.68402(15) 0.0244(6) Uani 1 1 d . . .
C16 C 0.3494(3) 0.5572(2) 0.73703(15) 0.0272(6) Uani 1 1 d . . .
C17 C 0.2304(3) 0.4920(2) 0.73977(16) 0.0333(7) Uani 1 1 d . . .
H17 H 0.2363 0.4397 0.7760 0.040 Uiso 1 1 calc R . .
C18 C 0.1039(3) 0.5012(2) 0.69132(17) 0.0368(7) Uani 1 1 d . . .
H18 H 0.0237 0.4570 0.6949 0.044 Uiso 1 1 calc R . .
C19 C 0.0960(3) 0.5757(2) 0.63776(16) 0.0312(6) Uani 1 1 d . . .
H19 H 0.0092 0.5808 0.6040 0.037 Uiso 1 1 calc R . .
C20 C 0.2094(3) 0.6434(2) 0.63114(15) 0.0252(6) Uani 1 1 d . . .
C21 C 0.4880(3) 0.5405(2) 0.79111(16) 0.0321(7) Uani 1 1 d . . .
C22 C 0.4780(3) 0.4394(3) 0.83558(19) 0.0521(9) Uani 1 1 d . . .
H22A H 0.4514 0.3660 0.7946 0.078 Uiso 1 1 calc R . .
H22B H 0.4078 0.4558 0.8717 0.078 Uiso 1 1 calc R . .
H22C H 0.5686 0.4321 0.8687 0.078 Uiso 1 1 calc R . .
C23 C 0.5274(3) 0.6526(2) 0.85855(16) 0.0375(7) Uani 1 1 d . . .
H23A H 0.6193 0.6457 0.8902 0.056 Uiso 1 1 calc R . .
H23B H 0.4581 0.6638 0.8956 0.056 Uiso 1 1 calc R . .
H23C H 0.5298 0.7199 0.8329 0.056 Uiso 1 1 calc R . .
C24 C 0.6033(3) 0.5107(2) 0.73802(17) 0.0390(7) Uani 1 1 d . . .
H24A H 0.5750 0.4394 0.6953 0.058 Uiso 1 1 calc R . .
H24B H 0.6898 0.4983 0.7732 0.058 Uiso 1 1 calc R . .
H24C H 0.6185 0.5757 0.7118 0.058 Uiso 1 1 calc R . .
C25 C 0.1970(3) 0.7121(2) 0.56270(16) 0.0303(6) Uani 1 1 d . . .
C26 C 0.0465(3) 0.7119(2) 0.51736(18) 0.0452(8) Uani 1 1 d . . .
H26A H 0.0118 0.6310 0.4927 0.068 Uiso 1 1 calc R . .
H26B H 0.0446 0.7557 0.4738 0.068 Uiso 1 1 calc R . .
H26C H -0.0128 0.7489 0.5567 0.068 Uiso 1 1 calc R . .
C27 C 0.2432(3) 0.8421(2) 0.59475(18) 0.0434(8) Uani 1 1 d . . .
H27A H 0.1920 0.8772 0.6389 0.065 Uiso 1 1 calc R . .
H27B H 0.2240 0.8829 0.5495 0.065 Uiso 1 1 calc R . .
H27C H 0.3433 0.8490 0.6163 0.065 Uiso 1 1 calc R . .
C28 C 0.2846(3) 0.6523(2) 0.49867(17) 0.0414(7) Uani 1 1 d . . .
H28A H 0.3785 0.6420 0.5267 0.062 Uiso 1 1 calc R . .
H28B H 0.2906 0.7011 0.4588 0.062 Uiso 1 1 calc R . .
H28C H 0.2408 0.5756 0.4697 0.062 Uiso 1 1 calc R . .
C29 C 0.8685(3) 0.7540(2) 0.76081(16) 0.0277(6) Uani 1 1 d . . .
H29 H 0.8600 0.7082 0.7060 0.033 Uiso 1 1 calc R . .
C30 C 0.9956(3) 0.7594(2) 0.81279(17) 0.0327(7) Uani 1 1 d . . .
H30 H 1.0723 0.7189 0.7938 0.039 Uiso 1 1 calc R . .
C31 C 1.0078(3) 0.8244(2) 0.89184(17) 0.0352(7) Uani 1 1 d . . .
H31 H 1.0936 0.8299 0.9288 0.042 Uiso 1 1 calc R . .
C32 C 0.8937(3) 0.8823(2) 0.91749(16) 0.0325(7) Uani 1 1 d . . .
H32 H 0.8996 0.9273 0.9723 0.039 Uiso 1 1 calc R . .
C33 C 0.7712(3) 0.8733(2) 0.86191(16) 0.0288(6) Uani 1 1 d . . .
H33 H 0.6934 0.9136 0.8794 0.035 Uiso 1 1 calc R . .
C34 C 0.6285(3) 0.8773(2) 0.54018(16) 0.0323(7) Uani 1 1 d . . .
H34 H 0.6122 0.9550 0.5670 0.039 Uiso 1 1 calc R . .
C35 C 0.6457(3) 0.8560(2) 0.45881(17) 0.0389(7) Uani 1 1 d . . .
H35 H 0.6400 0.9174 0.4299 0.047 Uiso 1 1 calc R . .
C36 C 0.6713(3) 0.7449(2) 0.42025(17) 0.0377(7) Uani 1 1 d . . .
H36 H 0.6851 0.7284 0.3643 0.045 Uiso 1 1 calc R . .
C37 C 0.6769(3) 0.6570(2) 0.46303(16) 0.0314(6) Uani 1 1 d . . .
H37 H 0.6944 0.5791 0.4373 0.038 Uiso 1 1 calc R . .
C38 C 0.6564(3) 0.6846(2) 0.54384(16) 0.0290(6) Uani 1 1 d . . .
H38 H 0.6586 0.6237 0.5731 0.035 Uiso 1 1 calc R . .
