#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000327.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_4000327
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'C4 H8 Cd O8'
_chemical_formula_weight         296.52
_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                 100.210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9080(10)
_cell_length_b                   7.9460(10)
_cell_length_c                   16.3900(10)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.793
_cell_measurement_theta_min      9.934
_cell_volume                     885.42(18)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  P4
_diffrn_measurement_method       scintillation
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1961
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+0.0808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                1270
_reflns_number_total             1562
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0808P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0808P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'Cd C4 H8 O8'
_cod_database_code               4000327
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.18943(4) 0.00426(3) 0.869010(14) 0.02847(14) Uani 1 d . . .
O1 O 0.3341(4) 0.2740(3) 0.86927(16) 0.0439(7) Uani 1 d . . .
O2 O 0.3385(4) 0.1668(3) 0.99258(15) 0.0386(6) Uani 1 d . . .
O3 O 0.1515(4) -0.1758(3) 0.97203(16) 0.0377(6) Uani 1 d . . .
O4 O 0.0170(5) -0.2963(4) 0.85557(17) 0.0522(8) Uani 1 d . . .
C1 C 0.3752(5) 0.2823(4) 0.9466(2) 0.0289(8) Uani 1 d . . .
C2 C 0.4654(5) 0.4357(5) 0.9837(2) 0.0299(8) Uani 1 d . . .
C3 C 0.0168(5) -0.4410(5) 0.9797(2) 0.0311(8) Uani 1 d . . .
C4 C 0.0638(5) -0.2960(4) 0.9318(2) 0.0325(8) Uani 1 d . . .
O1W O 0.0893(5) 0.0220(4) 0.72971(18) 0.0428(7) Uani 1 d . . .
O2W O 0.4616(4) -0.1481(3) 0.84927(17) 0.0372(6) Uani 1 d . . .
O3W O -0.1112(5) 0.1226(4) 0.86863(19) 0.0419(7) Uani 1 d . . .
O4W O -0.1525(5) -0.5787(4) 0.77839(19) 0.0439(7) Uani 1 d . . .
H1WA H 0.088(7) 0.102(6) 0.707(3) 0.053(13) Uiso 1 d . . .
H1WB H 0.117(11) -0.064(10) 0.683(5) 0.14(3) Uiso 1 d . . .
H2WA H 0.546(7) -0.146(6) 0.902(3) 0.071(15) Uiso 1 d . . .
H2WB H 0.519(8) -0.100(7) 0.812(3) 0.079(16) Uiso 1 d . . .
H3WA H -0.120(7) 0.134(6) 0.915(3) 0.073(16) Uiso 1 d . . .
H3WB H -0.124(6) 0.196(5) 0.847(3) 0.043(13) Uiso 1 d . . .
H4WA H -0.088(10) -0.481(6) 0.807(4) 0.09(2) Uiso 1 d . . .
H4WB H -0.257(8) -0.564(7) 0.762(3) 0.069(16) Uiso 1 d . . .
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
Cd1 0.0295(2) 0.0279(2) 0.0279(2) -0.00036(10) 0.00458(13) -0.00627(10)
O1 0.059(2) 0.0394(15) 0.0328(13) -0.0040(12) 0.0074(13) -0.0190(14)
O2 0.0407(17) 0.0355(14) 0.0374(13) 0.0039(11) 0.0013(12) -0.0105(12)
O3 0.0412(17) 0.0315(13) 0.0431(14) 0.0013(12) 0.0152(12) -0.0096(12)
O4 0.069(2) 0.0470(16) 0.0411(16) 0.0039(13) 0.0101(14) -0.0155(15)
C1 0.0192(19) 0.0266(17) 0.0404(19) -0.0049(16) 0.0041(15) -0.0027(15)
C2 0.025(2) 0.0307(18) 0.0330(19) 0.0012(14) 0.0019(16) -0.0031(15)
C3 0.027(2) 0.0296(17) 0.039(2) -0.0001(15) 0.0122(16) -0.0027(15)
C4 0.026(2) 0.0319(18) 0.042(2) 0.0032(16) 0.0132(16) -0.0009(16)
O1W 0.061(2) 0.0386(15) 0.0288(14) 0.0029(12) 0.0075(14) 0.0046(13)
O2W 0.0348(16) 0.0427(15) 0.0341(13) 0.0016(12) 0.0057(12) -0.0010(12)
O3W 0.0405(18) 0.0457(17) 0.0404(15) -0.0010(13) 0.0093(12) 0.0070(13)
O4W 0.0308(18) 0.0529(18) 0.0456(16) -0.0016(14) 0.0001(13) 0.0075(14)
