#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000436.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_4000436
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0493997
_journal_year                    2004
_chemical_formula_moiety         'C32 H52 O2 Zn2'
_chemical_formula_sum            'C32 H52 O2 Zn2'
_chemical_formula_weight         599.48
_chemical_name_common            '(9b) Zn2(DBP)2(Et)2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.717(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1258(14)
_cell_length_b                   9.8195(14)
_cell_length_c                   15.366(2)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.65
_cell_volume                     1526.1(4)
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean ?
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7555
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.597
_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    1.305
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubish
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0408
_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)+(0.0446P)²+0.0834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                2199
_reflns_number_total             2718
_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/n
_cod_database_code               4000436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.57150(3) 0.07486(3) 0.07335(2) 0.02040(13) Uani 1 1 d . . .
O1 O 0.38817(18) 0.0184(2) 0.03478(13) 0.0179(5) Uani 1 1 d . . .
C1 C 0.2636(3) 0.0304(3) 0.06772(19) 0.0173(6) Uani 1 1 d . . .
C2 C 0.1839(3) 0.1446(3) 0.04484(19) 0.0210(7) Uani 1 1 d . . .
C3 C 0.0565(3) 0.1473(3) 0.0748(2) 0.0261(7) Uani 1 1 d . . .
H3 H 0.0007 0.2219 0.0590 0.031 Uiso 1 1 calc R . .
C4 C 0.0081(3) 0.0462(3) 0.1262(2) 0.0300(8) Uani 1 1 d . . .
H4 H -0.0796 0.0509 0.1453 0.036 Uiso 1 1 calc R . .
C5 C 0.0883(3) -0.0615(3) 0.1497(2) 0.0251(7) Uani 1 1 d . . .
H5 H 0.0548 -0.1306 0.1859 0.030 Uiso 1 1 calc R . .
C6 C 0.2169(3) -0.0733(3) 0.12246(19) 0.0192(6) Uani 1 1 d . . .
C7 C 0.2322(3) 0.2665(3) -0.0082(2) 0.0225(7) Uani 1 1 d . . .
C8 C 0.3442(3) 0.3407(3) 0.0434(2) 0.0285(8) Uani 1 1 d . . .
H8A H 0.3802 0.4126 0.0072 0.043 Uiso 1 1 calc R . .
H8B H 0.4144 0.2756 0.0600 0.043 Uiso 1 1 calc R . .
H8C H 0.3095 0.3811 0.0960 0.043 Uiso 1 1 calc R . .
C9 C 0.2765(3) 0.2227(3) -0.0988(2) 0.0298(8) Uani 1 1 d . . .
H9A H 0.2058 0.1700 -0.1288 0.045 Uiso 1 1 calc R . .
H9B H 0.3563 0.1664 -0.0920 0.045 Uiso 1 1 calc R . .
H9C H 0.2956 0.3037 -0.1333 0.045 Uiso 1 1 calc R . .
C10 C 0.1230(3) 0.3735(4) -0.0256(3) 0.0395(9) Uani 1 1 d . . .
H10A H 0.0464 0.3304 -0.0558 0.059 Uiso 1 1 calc R . .
H10B H 0.1564 0.4465 -0.0620 0.059 Uiso 1 1 calc R . .
H10C H 0.0966 0.4116 0.0299 0.059 Uiso 1 1 calc R . .
C11 C 0.3030(3) -0.1939(3) 0.1561(2) 0.0230(7) Uani 1 1 d . . .
C12 C 0.3583(3) -0.2770(3) 0.0819(2) 0.0299(8) Uani 1 1 d . . .
H12A H 0.2859 -0.3038 0.0409 0.045 Uiso 1 1 calc R . .
H12B H 0.4023 -0.3587 0.1058 0.045 Uiso 1 1 calc R . .
H12C H 0.4223 -0.2217 0.0515 0.045 Uiso 1 1 calc R . .
C13 C 0.4155(3) -0.1400(3) 0.2183(2) 0.0268(7) Uani 1 1 d . . .
H13A H 0.4666 -0.0713 0.1882 0.040 Uiso 1 1 calc R . .
H13B H 0.4736 -0.2155 0.2366 0.040 Uiso 1 1 calc R . .
H13C H 0.3775 -0.0989 0.2696 0.040 Uiso 1 1 calc R . .
C14 C 0.2240(3) -0.2964(3) 0.2093(2) 0.0327(8) Uani 1 1 d . . .
H14A H 0.1899 -0.2504 0.2602 0.049 Uiso 1 1 calc R . .
H14B H 0.2820 -0.3715 0.2286 0.049 Uiso 1 1 calc R . .
H14C H 0.1500 -0.3323 0.1728 0.049 Uiso 1 1 calc R . .
C15 C 0.6420(3) 0.1738(3) 0.1751(2) 0.0250(7) Uani 1 1 d . . .
H15A H 0.5693 0.1873 0.2151 0.030 Uiso 1 1 calc R . .
H15B H 0.7091 0.1156 0.2057 0.030 Uiso 1 1 calc R . .
C16 C 0.7050(4) 0.3127(3) 0.1588(2) 0.0389(9) Uani 1 1 d . . .
H16A H 0.7800 0.3011 0.1215 0.058 Uiso 1 1 calc R . .
H16B H 0.7358 0.3529 0.2145 0.058 Uiso 1 1 calc R . .
H16C H 0.6393 0.3730 0.1299 0.058 Uiso 1 1 calc R . .
