#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000429.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_4000429
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0493997
_journal_year                    2004
_chemical_formula_moiety         'C44 H58 O8 Zn7'
_chemical_formula_sum            'C44 H58 O8 Zn7'
_chemical_formula_weight         1172.49
_chemical_name_common            '(4) Zn7(OMPrc)8(Et)6'
_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                 97.432(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.667(2)
_cell_length_b                   19.309(3)
_cell_length_c                   11.872(2)
_cell_measurement_reflns_used    7699
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.30
_cell_volume                     2652.0(8)
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19697
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    3.154
_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    1.468
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+4.6326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                3952
_reflns_number_total             4810
_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               4000429
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 0.5000 0.0000 0.0000 0.02433(16) Uani 1 2 d S . .
Zn2 Zn 0.40033(4) 0.15035(2) 0.02314(4) 0.03313(15) Uani 1 1 d . . .
Zn3 Zn 0.64959(4) 0.13228(2) -0.02856(4) 0.03123(14) Uani 1 1 d . . .
Zn4 Zn 0.58661(4) 0.09430(2) 0.20701(4) 0.03229(15) Uani 1 1 d . . .
O1 O 0.4312(2) 0.06139(13) 0.1225(2) 0.0278(6) Uani 1 1 d . . .
O2 O 0.4875(2) 0.09537(13) -0.0898(2) 0.0282(6) Uani 1 1 d . . .
O3 O 0.6550(2) 0.04540(13) 0.0754(2) 0.0270(6) Uani 1 1 d . . .
O4 O 0.5631(2) 0.17741(13) 0.0953(2) 0.0298(6) Uani 1 1 d . . .
C1 C 0.3404(4) 0.0375(3) 0.1853(4) 0.0463(12) Uani 1 1 d D . .
C2 C 0.3491(7) 0.0691(4) 0.2970(6) 0.0284(16) Uiso 0.50 1 d PD . .
C2' C 0.2796(12) 0.0885(7) 0.2379(12) 0.078(4) Uiso 0.50 1 d PD . .
C3 C 0.3231(7) 0.1416(4) 0.3165(7) 0.100(3) Uani 1 1 d . . .
C4 C 0.2348(6) 0.0880(4) 0.3452(5) 0.0759(19) Uani 1 1 d . . .
C5 C 0.4434(5) 0.0986(2) -0.2078(4) 0.0448(11) Uani 1 1 d . . .
H5A H 0.3601 0.1102 -0.2150 0.054 Uiso 1 1 calc R . .
H5B H 0.4505 0.0522 -0.2416 0.054 Uiso 1 1 calc R . .
C6 C 0.5004(6) 0.1484(3) -0.2729(5) 0.0706(17) Uani 1 1 d . . .
H6 H 0.5817 0.1367 -0.2837 0.085 Uiso 1 1 calc R . .
C7 C 0.4757(7) 0.2245(3) -0.2626(6) 0.083(2) Uani 1 1 d . . .
H7A H 0.4183 0.2385 -0.2124 0.100 Uiso 1 1 calc R . .
H7B H 0.5408 0.2572 -0.2645 0.100 Uiso 1 1 calc R . .
C8 C 0.4322(6) 0.1867(3) -0.3706(5) 0.0732(18) Uani 1 1 d . . .
H8A H 0.4707 0.1961 -0.4386 0.088 Uiso 1 1 calc R . .
H8B H 0.3482 0.1774 -0.3864 0.088 Uiso 1 1 calc R . .
C9 C 0.7579(4) 0.0048(2) 0.0991(5) 0.0493(13) Uani 1 1 d D . .
C10 C 0.8636(7) 0.0396(4) 0.0896(7) 0.0295(17) Uiso 0.50 1 d PD . .
C10' C 0.8395(9) 0.0239(6) 0.1879(9) 0.054(3) Uiso 0.50 1 d PD . .
C11 C 0.9140(5) 0.0916(3) 0.1813(6) 0.0704(18) Uani 1 1 d . . .
C12 C 0.9722(4) 0.0213(3) 0.1753(6) 0.0646(16) Uani 1 1 d . . .
C13 C 0.5970(4) 0.2433(2) 0.1444(4) 0.0391(10) Uani 1 1 d . . .
H13A H 0.6768 0.2396 0.1842 0.047 Uiso 1 1 calc R . .
H13B H 0.5457 0.2550 0.2019 0.047 Uiso 1 1 calc R . .
C14 C 0.5928(5) 0.3006(2) 0.0606(4) 0.0482(12) Uani 1 1 d . . .
H14 H 0.6433 0.2948 -0.0006 0.058 Uiso 1 1 calc R . .
C15 C 0.5804(5) 0.3731(2) 0.1013(5) 0.0587(15) Uani 1 1 d . . .
H15A H 0.5716 0.3799 0.1824 0.070 Uiso 1 1 calc R . .
H15B H 0.6243 0.4099 0.0677 0.070 Uiso 1 1 calc R . .
C16 C 0.4844(6) 0.3405(3) 0.0282(6) 0.0727(17) Uani 1 1 d . . .
H16A H 0.4680 0.3569 -0.0512 0.087 Uiso 1 1 calc R . .
H16B H 0.4153 0.3269 0.0635 0.087 Uiso 1 1 calc R . .
C17 C 0.2596(4) 0.2062(3) -0.0101(5) 0.0574(14) Uani 1 1 d . . .
H17A H 0.2592 0.2392 0.0536 0.069 Uiso 1 1 calc R . .
H17B H 0.2689 0.2341 -0.0783 0.069 Uiso 1 1 calc R . .
C18 C 0.1436(5) 0.1752(3) -0.0298(7) 0.080(2) Uani 1 1 d . . .
H18A H 0.1392 0.1434 -0.0945 0.120 Uiso 1 1 calc R . .
H18B H 0.0858 0.2119 -0.0462 0.120 Uiso 1 1 calc R . .
H18C H 0.1285 0.1497 0.0381 0.120 Uiso 1 1 calc R . .
C19 C 0.7722(4) 0.1777(3) -0.0984(4) 0.0468(12) Uani 1 1 d . . .
H19A H 0.7404 0.2222 -0.1299 0.056 Uiso 1 1 calc R . .
H19B H 0.8343 0.1893 -0.0363 0.056 Uiso 1 1 calc R . .
C20 C 0.8287(6) 0.1433(4) -0.1894(6) 0.078(2) Uani 1 1 d . . .
H20A H 0.8774 0.1051 -0.1565 0.117 Uiso 1 1 calc R . .
H20B H 0.8766 0.1771 -0.2236 0.117 Uiso 1 1 calc R . .
H20C H 0.7693 0.1252 -0.2479 0.117 Uiso 1 1 calc R . .
C21 C 0.6529(5) 0.1079(3) 0.3654(4) 0.0592(14) Uani 1 1 d . . .
H21A H 0.7302 0.1288 0.3645 0.071 Uiso 1 1 calc R . .
H21B H 0.6047 0.1430 0.3978 0.071 Uiso 1 1 calc R . .
C22 C 0.6668(9) 0.0505(5) 0.4446(6) 0.123(3) Uani 1 1 d . . .
H22A H 0.5908 0.0313 0.4536 0.184 Uiso 1 1 calc R . .
H22B H 0.7045 0.0669 0.5183 0.184 Uiso 1 1 calc R . .
H22C H 0.7145 0.0146 0.4154 0.184 Uiso 1 1 calc R . .
