#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000138.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_4000138
_journal_name_full               'Chemistry of Materials'
_journal_year                    2002
_chemical_formula_sum            'C10 H14.12 Cd N2 O20.39 Zr'
_chemical_formula_weight         692.28
_space_group_IT_number           151
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 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                   9.105(5)
_cell_length_b                   9.105(5)
_cell_length_c                   23.656(5)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1698.4(14)
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28013
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.497
_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    2.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1018
_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   0.07(3)
_refine_ls_extinction_coef       0.0072(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0406
_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)+(0.0610P)²+1.8087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                4589
_reflns_number_total             4985
_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 6?'
_cod_database_code               4000138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z-1/3'
'-y, -x, -z-1/3'
'-x+y, y, -z+1/3'
'x, 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
Cd Cd 0.81331(2) 0.18669(2) 0.3333 0.02098(9) Uani 1 2 d S . .
Zr Zr 0.29743(5) 0.14872(3) 0.5000 0.01573(10) Uani 1 2 d S . .
O1 O 0.5247(4) 0.3363(4) 0.44938(13) 0.0298(6) Uani 1 1 d . . .
O2 O 0.7346(5) 0.3669(4) 0.39214(16) 0.0351(7) Uani 1 1 d . . .
O5 O 1.0390(4) 0.3193(4) 0.39316(14) 0.0273(6) Uani 1 1 d . . .
C1 C 0.6013(5) 0.2827(5) 0.41858(15) 0.0231(7) Uani 1 1 d . . .
C2 C 0.5139(5) 0.0891(5) 0.41519(15) 0.0208(6) Uani 1 1 d . . .
O4 O 0.3851(4) 0.0108(4) 0.44763(12) 0.0251(5) Uani 1 1 d . . .
O3 O 0.5682(4) 0.0212(4) 0.38286(13) 0.0277(6) Uani 1 1 d . . .
O8 O 0.0736(4) -0.0205(4) 0.44579(14) 0.0290(6) Uani 1 1 d . . .
O7 O 0.8720(4) -0.0294(4) 0.38760(15) 0.0346(7) Uani 1 1 d . . .
O6 O 0.2123(4) 0.3045(4) 0.45558(13) 0.0265(6) Uani 1 1 d . . .
C3 C 1.0882(5) 0.2382(5) 0.42187(15) 0.0215(6) Uani 1 1 d . . .
C4 C -0.0004(5) 0.0453(5) 0.41722(15) 0.0224(6) Uani 1 1 d . . .
OW1 O 0.8314(7) -0.3258(6) 0.33642(17) 0.0159(8) Uani 0.50 1 d PD . .
OW2 O 0.1873(3) -0.1873(3) 0.3333 0.0460(13) Uani 1.03 2 d SPD . .
C C 1.3686(7) -0.4439(7) 0.3045(2) 0.0412(10) Uani 1 1 d . . .
H1C H 1.4431 -0.4758 0.2857 0.049 Uiso 1 1 calc R . .
H2C H 1.2602 -0.5463 0.3102 0.049 Uiso 1 1 calc R . .
N N 0.3301(6) 0.6731(6) 0.06643(19) 0.0407(9) Uani 1 1 d D . .
H1 H 0.3284(6) 0.7834(19) 0.0712(2) 0.061 Uiso 1 1 calc RD . .
H2 H 0.4423(19) 0.6982(7) 0.0488(3) 0.061 Uiso 1 1 calc RD . .
H3 H 0.3168(6) 0.6176(11) 0.1049(6) 0.061 Uiso 1 1 calc RD . .
OW3 O 0.2330(5) -0.5341(11) 0.1667 0.0674(18) Uani 1.09 2 d SPD . .
OW4 O 0.8809(10) 0.2182(9) 0.1568(2) 0.047(2) Uani 0.637(14) 1 d P . .
H1W1 H 0.738(8) -0.318(15) 0.332(6) 0.050 Uiso 0.50 1 d PD . .
H2W1 H 0.929(8) -0.224(8) 0.328(6) 0.050 Uiso 0.50 1 d PD . .
HW2 H 0.307(2) -0.142(3) 0.331(6) 0.050 Uiso 0.51 1 d PD . .
HW3 H 0.2813(19) -0.607(3) 0.169(6) 0.050 Uiso 0.55 1 d PD . .
