#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000285.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_4000285
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034206l
_journal_year                    2003
_chemical_formula_sum            'C4 H18 Co2 N2 O14 P4'
_chemical_formula_weight         559.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.198(4)
_cell_angle_beta                 82.385(4)
_cell_angle_gamma                87.920(5)
_cell_formula_units_Z            1
_cell_length_a                   5.4635(13)
_cell_length_b                   7.7205(18)
_cell_length_c                   9.976(2)
_cell_measurement_reflns_used    808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.17
_cell_volume                     394.82(16)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2423
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'purple red'
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1692
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0353
_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)+(0.0227P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                1349
_reflns_number_total             1692
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               4000285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Co1 Co 0.32661(8) 0.36145(7) 0.63245(5) 0.01382(15) Uani 1 1 d . . .
P1 P 0.78609(17) 0.14085(13) 0.74886(10) 0.0134(2) Uani 1 1 d . . .
P2 P 0.78276(17) 0.54148(12) 0.70721(10) 0.0128(2) Uani 1 1 d . . .
O1 O 0.6050(4) 0.1608(3) 0.6428(2) 0.0161(6) Uani 1 1 d . . .
O2 O 1.0554(4) 0.1573(3) 0.6897(3) 0.0183(6) Uani 1 1 d . . .
O3 O 0.7378(5) -0.0477(3) 0.8726(3) 0.0189(6) Uani 1 1 d . . .
H3 H 0.729(7) -0.117(6) 0.837(4) 0.026 Uiso 1 1 d . . .
O4 O 0.6250(4) 0.5562(3) 0.5872(2) 0.0145(5) Uani 1 1 d . . .
O5 O 1.0579(4) 0.5370(3) 0.6630(3) 0.0174(6) Uani 1 1 d . . .
O6 O 0.7126(4) 0.6866(3) 0.7765(3) 0.0189(6) Uani 1 1 d . . .
O7 O 0.4257(4) 0.3119(3) 0.8538(3) 0.0163(6) Uani 1 1 d D . .
H7 H 0.374(6) 0.216(3) 0.929(2) 0.023 Uiso 1 1 d D . .
C1 C 0.7947(6) 0.2857(5) 0.9772(4) 0.0199(9) Uani 1 1 d . . .
H1A H 0.7486 0.1659 1.0413 0.030 Uiso 1 1 calc R . .
H1B H 0.7263 0.3762 1.0183 0.030 Uiso 1 1 calc R . .
H1C H 0.9714 0.2970 0.9610 0.030 Uiso 1 1 calc R . .
C2 C 0.6965(6) 0.3142(5) 0.8365(4) 0.0131(8) Uani 1 1 d . . .
N1 N 1.2946(6) 0.8523(5) 0.6397(4) 0.0211(8) Uani 1 1 d . . .
H11 H 1.434(7) 0.824(5) 0.691(4) 0.029 Uiso 1 1 d . . .
H12 H 1.324(7) 0.861(5) 0.555(4) 0.029 Uiso 1 1 d . . .
H13 H 1.168(7) 0.760(5) 0.660(4) 0.029 Uiso 1 1 d . . .
H14 H 1.221(6) 0.968(5) 0.650(4) 0.029 Uiso 1 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
Co1 0.0118(3) 0.0143(3) 0.0151(3) -0.0046(2) -0.0006(2) -0.00059(19)
P1 0.0130(5) 0.0116(5) 0.0156(5) -0.0050(4) -0.0006(4) -0.0009(4)
P2 0.0123(5) 0.0115(5) 0.0152(5) -0.0050(4) -0.0023(4) 0.0000(4)
O1 0.0144(13) 0.0183(14) 0.0182(14) -0.0091(11) -0.0036(11) 0.0020(10)
O2 0.0121(13) 0.0156(14) 0.0281(15) -0.0105(12) 0.0037(11) -0.0016(10)
O3 0.0282(16) 0.0115(14) 0.0181(14) -0.0060(11) -0.0028(12) -0.0018(11)
O4 0.0124(13) 0.0172(14) 0.0135(12) -0.0042(11) -0.0008(10) -0.0031(10)
O5 0.0126(13) 0.0131(14) 0.0260(14) -0.0063(11) -0.0006(11) 0.0001(10)
O6 0.0203(15) 0.0165(14) 0.0222(14) -0.0091(12) -0.0043(11) 0.0019(11)
O7 0.0120(13) 0.0182(15) 0.0167(14) -0.0037(11) 0.0005(11) -0.0003(11)
C1 0.019(2) 0.024(2) 0.0159(19) -0.0059(17) -0.0017(16) -0.0008(16)
C2 0.0073(18) 0.017(2) 0.0151(18) -0.0069(16) 0.0036(15) -0.0009(14)
N1 0.0166(19) 0.0210(19) 0.029(2) -0.0127(17) -0.0040(16) 0.0004(14)
