#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000396.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_4000396
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0498990
_journal_year                    2004
_chemical_formula_sum            'C28 H46 N6 O25 P4 Zn5'
_chemical_formula_weight         1317.44
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 113.3810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3635(8)
_cell_length_b                   12.0029(6)
_cell_length_c                   16.9974(9)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2689.8(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'narrow frame 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7916
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        <1.0%
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       0.0001(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0565
_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)+(0.0772P)²+11.2678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                3563
_reflns_number_total             4678
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2/c
_cod_database_code               4000396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.10632(5) 0.06245(6) 0.10909(4) 0.0223(2) Uani 1 1 d . . .
Zn2 Zn 0.31876(5) -0.07586(6) 0.43504(4) 0.0231(2) Uani 1 1 d . A .
Zn3 Zn 0.5000 0.01420(9) 0.2500 0.0262(3) Uani 1 2 d S . .
P1 P 0.11709(12) -0.00649(14) 0.43073(10) 0.0248(4) Uani 1 1 d . . .
P2 P 0.31400(12) 0.07122(14) 0.28793(10) 0.0222(4) Uani 1 1 d . A .
N1 N 0.2792(4) 0.1087(4) 0.4320(3) 0.0207(11) Uani 1 1 d . . .
N2 N 0.0630(5) 0.2216(5) 0.0674(4) 0.0405(15) Uani 1 1 d . . .
N3 N 0.3839(4) -0.2321(5) 0.4576(4) 0.0325(13) Uani 1 1 d . . .
C1 C 0.3904(5) 0.0666(5) 0.5835(4) 0.0277(14) Uani 1 1 d . . .
C2 C 0.3256(5) 0.1612(5) 0.3778(4) 0.0258(14) Uani 1 1 d . . .
H2A H 0.3967 0.1759 0.4120 0.031 Uiso 1 1 calc R . .
H2B H 0.2924 0.2318 0.3563 0.031 Uiso 1 1 calc R . .
C3 C 0.3218(5) 0.1508(5) 0.5206(4) 0.0281(14) Uani 1 1 d . . .
H3A H 0.2667 0.1700 0.5375 0.034 Uiso 1 1 calc R . .
H3B H 0.3601 0.2182 0.5230 0.034 Uiso 1 1 calc R . .
C4 C 0.1655(5) 0.1117(5) 0.3928(4) 0.0253(14) Uani 1 1 d . . .
H4A H 0.1413 0.1091 0.3308 0.030 Uiso 1 1 calc R . .
H4B H 0.1417 0.1803 0.4086 0.030 Uiso 1 1 calc R . .
C10 C 0.0843(19) 0.3042(17) 0.1277(15) 0.051(6) Uani 0.50 1 d P A 1
C11 C 0.060(3) 0.417(2) 0.1044(15) 0.071(9) Uani 0.50 1 d P A 1
C10' C 0.1291(17) 0.3056(19) 0.1056(17) 0.065(7) Uani 0.50 1 d P A 2
C11' C 0.107(2) 0.4149(18) 0.0788(17) 0.074(9) Uani 0.50 1 d P A 2
C12 C 0.0134(8) 0.4409(7) 0.0142(6) 0.073(3) Uani 1 1 d . . .
C13 C -0.0334(7) 0.3530(6) -0.0365(5) 0.054(2) Uani 1 1 d . A .
H13A H -0.0829 0.3653 -0.0911 0.064 Uiso 1 1 calc R . .
C14 C -0.0083(7) 0.2474(6) -0.0076(5) 0.049(2) Uani 1 1 d . A .
H14A H -0.0437 0.1893 -0.0431 0.059 Uiso 1 1 calc R . .
C20 C 0.4003(9) -0.2875(7) 0.5296(6) 0.071(3) Uani 1 1 d . . .
H20A H 0.3807 -0.2537 0.5699 0.086 Uiso 1 1 calc R . .
C21 C 0.4441(9) -0.3913(7) 0.5486(6) 0.074(3) Uani 1 1 d . . .
H21A H 0.4523 -0.4260 0.5998 0.089 Uiso 1 1 calc R . .
C22 C 0.4759(5) -0.4439(6) 0.4915(4) 0.0325(16) Uani 1 1 d . . .
C23 C 0.4642(7) -0.3839(6) 0.4190(5) 0.046(2) Uani 1 1 d . . .
H23A H 0.4876 -0.4131 0.3795 0.056 Uiso 1 1 calc R . .
C24 C 0.4183(6) -0.2813(6) 0.4050(5) 0.0416(18) Uani 1 1 d . . .
H24A H 0.4108 -0.2438 0.3549 0.050 Uiso 1 1 calc R . .
O1 O 0.4051(4) -0.0276(4) 0.5580(3) 0.0341(11) Uani 1 1 d . . .
O2 O 0.4285(4) 0.0974(4) 0.6603(3) 0.0350(11) Uani 1 1 d . . .
O11 O 0.0046(3) -0.0157(4) 0.3753(3) 0.0321(11) Uani 1 1 d . . .
O12 O 0.1757(3) -0.1066(4) 0.4179(3) 0.0311(11) Uani 1 1 d . . .
O13 O 0.1390(4) 0.0149(4) 0.5244(3) 0.0345(11) Uani 1 1 d . . .
O21 O 0.2084(3) 0.0872(4) 0.2201(3) 0.0338(11) Uani 1 1 d . . .
O22 O 0.3326(4) -0.0469(4) 0.3247(3) 0.0300(10) Uani 1 1 d . . .
O23 O 0.3955(3) 0.1095(4) 0.2574(3) 0.0324(11) Uani 1 1 d . . .
O1W O 0.4031(11) -0.3437(9) 0.7301(8) 0.167(5) Uani 1 1 d . . .
O2W O -0.2176(16) 0.2141(12) -0.1982(8) 0.293(13) Uani 1 1 d . . .
O3W O 0.5000 -0.318(2) 0.2500 0.214(9) Uiso 1 2 d S . .
O4W O -0.0887(15) -0.1921(17) 0.2512(12) 0.114(6) Uiso 0.50 1 d P . .
O5W O 0.320(2) -0.389(3) 0.1645(19) 0.191(11) Uiso 0.50 1 d P . .
O6W O 0.275(2) 0.461(2) 0.2874(18) 0.170(10) Uiso 0.50 1 d P . .
O7W O 0.235(2) 0.430(2) 0.4668(19) 0.180(11) Uiso 0.50 1 d P . .
