#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000137.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_4000137
_journal_name_full               'Chemistry of Materials'
_journal_year                    2002
_chemical_formula_sum            'C8 H15.84 Cd N2 O19.92 Zr'
_chemical_formula_weight         662.41
_space_group_IT_number           181
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 64 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 64 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            3
_cell_length_a                   9.061(5)
_cell_length_b                   9.061(5)
_cell_length_c                   23.394(5)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1663.4(13)
_diffrn_ambient_temperature      298(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     0.71069
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20904
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             976
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0239P)²+1.9736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                1753
_reflns_number_total             2451
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 ?'
_cod_database_code               4000137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z'
'y, -x+y, z+1/3'
'x-y, x, z+2/3'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+1/3'
'-x+y, y, -z'
'x, x-y, -z+2/3'
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
Cd Cd 1.0000 0.5000 0.3333 0.01901(9) Uani 1 4 d S . .
Zr Zr 1.5000 1.0000 0.5000 0.01547(9) Uani 1 4 d S . .
O1 O 0.9199(3) 0.2629(3) 0.38899(9) 0.0305(5) Uani 1 1 d . . .
O2 O 0.7344(3) 0.0832(2) 0.45216(8) 0.0267(4) Uani 1 1 d . . .
O3 O 0.5461(3) 0.2209(3) 0.44576(9) 0.0311(5) Uani 1 1 d . . .
O4 O 0.7388(3) 0.4354(3) 0.39134(10) 0.0350(5) Uani 1 1 d . . .
C1 C 0.7916(4) 0.2109(4) 0.41857(10) 0.0206(4) Uani 1 1 d . . .
C2 C 0.6854(3) 0.3011(3) 0.41763(11) 0.0232(4) Uani 1 1 d . . .
N1 N 1.0000 0.0000 0.5000 0.0317(9) Uani 1 4 d SD . .
N2 N 1.0000 0.0000 0.3333 0.0391(11) Uani 1 4 d SD . .
OW O 0.7539(4) -0.2435(4) 0.41620(12) 0.0594(8) Uani 0.98 1 d PD . .
H2 H 1.900(3) -0.021(5) 0.6910(11) 0.050 Uiso 1 1 d . . .
H1 H 0.8998(9) -0.0744(11) 0.4756(4) 0.050 Uiso 1 1 d D . .
HW1 H 0.643(3) -0.256(5) 0.4176(17) 0.050 Uiso 0.98 1 d PD . .
HW2 H 0.727(5) -0.358(3) 0.4200(17) 0.050 Uiso 0.98 1 d PD . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd 0.01978(18) 0.01773(12) 0.02021(14) 0.000 0.000 0.00989(9)
Zr 0.01428(14) 0.0154(2) 0.01711(16) 0.000 0.000 0.00769(10)
O1 0.0289(10) 0.0359(11) 0.0339(10) 0.0139(8) 0.0137(8) 0.0215(9)
O2 0.0280(10) 0.0262(9) 0.0319(10) 0.0110(7) 0.0107(8) 0.0179(8)
O3 0.0255(10) 0.0343(11) 0.0395(11) 0.0166(9) 0.0131(8) 0.0194(9)
O4 0.0412(13) 0.0267(10) 0.0434(12) 0.0133(9) 0.0105(10) 0.0216(10)
C1 0.0209(11) 0.0202(11) 0.0220(9) 0.0047(9) 0.0049(10) 0.0112(8)
C2 0.0231(12) 0.0241(12) 0.0253(9) 0.0016(10) 0.0022(10) 0.0139(9)
N1 0.0219(13) 0.047(3) 0.035(2) 0.000 0.000 0.0235(15)
N2 0.062(4) 0.0341(17) 0.031(2) 0.000 0.000 0.031(2)
OW 0.0435(16) 0.0421(15) 0.101(2) -0.0064(16) 0.0143(16) 0.0280(12)
