#------------------------------------------------------------------------------
#$Date: 2017-11-26 04:31:57 +0100 (dom 26 de nov de 2017) $
#$Revision: 203582 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000059.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_4000059
loop_
_publ_author_name
'Yu, Jihong'
'Wang, Yu'
'Shi, Zhan'
'Xu, Ruren'
_publ_section_title
;
 Hydrothermal Synthesis and Characterization of Two New Zinc Phosphates
 Assembled about a Chiral Metal Complex: [CoII(en)3]2[Zn6P8O32H8] and
 [CoIII(en)3][Zn8P6O24Cl].2H2O
;
_journal_coden_ASTM              CMATEX
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2972
_journal_page_last               2978
_journal_paper_doi               10.1021/cm010302f
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'C6 H28 Cl Co N6 O26 P6 Zn8'
_chemical_formula_weight         1403.50
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.8775(7)
_cell_length_b                   8.8775(7)
_cell_length_c                   23.775(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1622.7(2)
_diffrn_ambient_temperature      293(2)
_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  0.1194
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6159
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    6.788
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_ls_extinction_coef       0.0023(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   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0410
_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)+(0.0549P)²+5.4813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                751
_reflns_number_total             793
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               4000059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -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 0.03998(8) 0.33327(7) 0.54408(3) 0.0168(4) Uani 1 1 d . . .
Zn2 Zn 0.6667 0.3333 0.64938(5) 0.0181(4) Uani 1 3 d S . .
Co1 Co 0.0000 0.0000 0.2500 0.0156(5) Uani 1 6 d S . .
Cl1 Cl 0.6667 0.3333 0.7500 0.0332(10) Uani 1 6 d S . .
P1 P 0.35439(17) 0.31908(18) 0.58275(7) 0.0152(4) Uani 1 1 d . . .
O1 O 0.0505(5) 0.5436(5) 0.56563(18) 0.0277(10) Uani 1 1 d . . .
O2 O 0.1450(5) 0.3493(5) 0.46814(15) 0.0187(9) Uani 1 1 d . . .
O3 O 0.1677(5) 0.2709(5) 0.59661(15) 0.0202(9) Uani 1 1 d . . .
O4 O 0.4312(5) 0.2736(5) 0.63314(16) 0.0234(9) Uani 1 1 d . . .
O1W O 0.3333 -0.3333 0.6531(11) 0.235(14) Uani 1 3 d S . .
N1 N -0.1778(6) 0.0091(6) 0.2961(2) 0.0239(11) Uani 1 1 d . . .
H1 H -0.2628 -0.0996 0.3043 0.080 Uiso 1 1 calc . . .
H2 H -0.1304 0.0646 0.3287 0.080 Uiso 1 1 calc . . .
C1 C -0.2516(8) 0.1025(9) 0.2650(3) 0.0306(15) Uani 1 1 d . . .
H3 H -0.3062 0.1452 0.2908 0.080 Uiso 1 1 calc . . .
H4 H -0.3381 0.0253 0.2381 0.080 Uiso 1 1 calc . . .
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
Zn1 0.0187(5) 0.0203(5) 0.0124(5) -0.0011(2) -0.0006(2) 0.0106(3)
Zn2 0.0194(5) 0.0194(5) 0.0155(7) 0.000 0.000 0.0097(2)
Co1 0.0194(6) 0.0194(6) 0.0082(10) 0.000 0.000 0.0097(3)
Cl1 0.0435(15) 0.0435(15) 0.013(2) 0.000 0.000 0.0218(7)
P1 0.0166(8) 0.0173(8) 0.0115(9) 0.0000(6) -0.0007(5) 0.0084(6)
O1 0.030(2) 0.027(2) 0.032(3) -0.0061(18) -0.0019(17) 0.0177(18)
O2 0.0220(19) 0.032(2) 0.006(2) -0.0015(15) 0.0007(16) 0.0157(17)
O3 0.021(2) 0.030(2) 0.011(2) 0.0040(16) 0.0015(15) 0.0133(17)
O4 0.0198(19) 0.033(2) 0.019(2) 0.0030(17) -0.0013(16) 0.0137(17)
O1W 0.26(2) 0.26(2) 0.18(3) 0.000 0.000 0.132(12)
N1 0.029(3) 0.024(3) 0.017(3) -0.0024(19) 0.003(2) 0.012(2)
C1 0.030(3) 0.035(3) 0.034(4) -0.004(3) -0.002(3) 0.021(3)
