#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:16:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208981.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_7208981
loop_
_publ_author_name
'Fu, Ruibiao'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 Syntheses, crystal structures, thermal stability, magnetism and
 luminescence of four new metal phosphonates
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              802
_journal_paper_doi               10.1039/c2ce26368h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C54 H104 Cd7 N12 O50 P6'
_chemical_formula_weight         2694.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.891(2)
_cell_length_b                   22.891(2)
_cell_length_c                   13.1165(11)
_cell_measurement_reflns_used    4647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4934
_cell_measurement_theta_min      3.1311
_cell_volume                     5952.2(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15274
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8683
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4014
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0443
_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)+(0.0505P)²+61.7094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                2766
_reflns_number_total             3027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26368h.txt
_cod_data_source_block           f1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7208981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -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
Cd1 Cd 0.054643(16) -0.121987(16) 0.13530(3) 0.02249(13) Uani 1 1 d .
Cd2 Cd 0.0000 0.0000 0.0000 0.01679(18) Uani 1 6 d S
P1 P 0.15010(6) 0.04401(6) 0.11891(10) 0.0212(3) Uani 1 1 d .
O1 O 0.07808(17) -0.01186(16) 0.0954(3) 0.0260(8) Uani 1 1 d .
O2 O 0.1495(2) 0.1011(2) 0.1765(4) 0.0460(12) Uani 1 1 d .
O3 O 0.1971(2) 0.0660(2) 0.0291(3) 0.0413(10) Uani 1 1 d .
O4 O 0.0621(2) -0.1129(3) 0.3188(4) 0.0512(13) Uani 1 1 d .
O5 O 0.1224(2) -0.1173(2) 0.4476(3) 0.0460(11) Uani 1 1 d .
O6 O 0.36328(12) 0.62981(12) 0.09290(18) 0.0032(5) Uani 1 1 d .
O7 O 0.32115(17) 0.58524(18) 0.0097(3) 0.0247(7) Uani 1 1 d .
O8 O 0.2709(3) 0.5300(3) 0.0830(5) 0.0743(17) Uani 1 1 d .
O9 O 0.3333 0.6667 -0.0543(6) 0.066(3) Uani 1 3 d S
N1 N 0.16996(19) -0.05953(19) 0.1900(3) 0.0198(8) Uani 1 1 d .
N2 N 0.4295(2) 0.0696(2) 0.1687(4) 0.0328(10) Uani 1 1 d .
C1 C 0.1810(2) 0.0086(2) 0.2131(4) 0.0229(10) Uani 1 1 d .
H2 H 0.2290 0.0390 0.2217 0.027 Uiso 1 1 calc R
H1 H 0.1595 0.0066 0.2777 0.027 Uiso 1 1 calc R
C2 C 0.1147(3) -0.1085(3) 0.3569(4) 0.0294(11) Uani 1 1 d .
C3 C 0.1734(2) -0.0921(3) 0.2853(4) 0.0263(10) Uani 1 1 d .
H4 H 0.2155 -0.0624 0.3200 0.032 Uiso 1 1 calc R
H3 H 0.1734 -0.1334 0.2687 0.032 Uiso 1 1 calc R
C4 C 0.2165(2) -0.0597(2) 0.1104(4) 0.0231(10) Uani 1 1 d .
H5 H 0.2062 -0.0456 0.0464 0.028 Uiso 1 1 calc R
H6 H 0.2070 -0.1057 0.1016 0.028 Uiso 1 1 calc R
C5 C 0.2910(2) -0.0155(2) 0.1314(4) 0.0243(10) Uani 1 1 d .
C6 C 0.3300(3) -0.0397(3) 0.1749(4) 0.0301(11) Uani 1 1 d .
H7 H 0.3106 -0.0850 0.1921 0.036 Uiso 1 1 calc R
C7 C 0.3983(3) 0.0042(3) 0.1927(5) 0.0323(12) Uani 1 1 d .
H8 H 0.4234 -0.0129 0.2229 0.039 Uiso 1 1 calc R
C8 C 0.3234(3) 0.0524(3) 0.1072(5) 0.0346(13) Uani 1 1 d .
H9 H 0.2992 0.0709 0.0781 0.042 Uiso 1 1 calc R
C9 C 0.3914(3) 0.0927(3) 0.1261(6) 0.0422(15) Uani 1 1 d .
H10 H 0.4120 0.1381 0.1087 0.051 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cd1 O3 112.22(18) 3 11
O2 Cd1 O1 89.91(14) 3 .
O3 Cd1 O1 84.78(14) 11 .
O2 Cd1 N1 143.70(17) 3 .
O3 Cd1 N1 101.73(15) 11 .
O1 Cd1 N1 80.50(12) . .
O2 Cd1 N2 89.23(16) 3 15_445
O3 Cd1 N2 91.87(16) 11 15_445
O1 Cd1 N2 175.94(14) . 15_445
N1 Cd1 N2 102.48(14) . 15_445
O2 Cd1 O4 78.30(16) 3 .
O3 Cd1 O4 168.88(14) 11 .
O1 Cd1 O4 99.21(16) . .
N1 Cd1 O4 68.98(14) . .
N2 Cd1 O4 84.50(18) 15_445 .
O1 Cd2 O1 180.0(2) 10 .
O1 Cd2 O1 86.65(13) 10 2
O1 Cd2 O1 93.35(13) . 2
O1 Cd2 O1 86.65(13) 10 3
O1 Cd2 O1 93.35(13) . 3
O1 Cd2 O1 93.35(13) 2 3
O1 Cd2 O1 93.35(13) 10 12
O1 Cd2 O1 86.65(13) . 12
O1 Cd2 O1 86.65(13) 2 12
O1 Cd2 O1 180.0(2) 3 12
O1 Cd2 O1 93.35(13) 10 11
O1 Cd2 O1 86.65(13) . 11
O1 Cd2 O1 180.0(2) 2 11
O1 Cd2 O1 86.65(13) 3 11
O1 Cd2 O1 93.35(13) 12 11
O3 P1 O2 114.6(3) . .
O3 P1 O1 114.4(2) . .
O2 P1 O1 110.5(2) . .
O3 P1 C1 108.2(2) . .
O2 P1 C1 102.8(2) . .
O1 P1 C1 105.2(2) . .
P1 O1 Cd2 125.84(18) . .
P1 O1 Cd1 115.03(17) . .
Cd2 O1 Cd1 118.08(14) . .
P1 O2 Cd1 133.6(3) . 2
P1 O3 Cd1 131.0(2) . 12
C2 O4 Cd1 115.1(4) . .
O6 O7 O8 93.9(3) . .
C3 N1 C1 109.5(4) . .
C3 N1 C4 111.9(4) . .
C1 N1 C4 113.6(4) . .
C3 N1 Cd1 105.8(3) . .
C1 N1 Cd1 104.3(3) . .
C4 N1 Cd1 111.3(3) . .
C7 N2 C9 116.8(5) . .
C7 N2 Cd1 129.8(4) . 14
C9 N2 Cd1 113.3(4) . 14
N1 C1 P1 115.7(3) . .
O5 C2 O4 125.3(5) . .
O5 C2 C3 116.9(5) . .
O4 C2 C3 117.8(5) . .
N1 C3 C2 112.4(4) . .
N1 C4 C5 116.0(4) . .
C8 C5 C6 116.9(5) . .
C8 C5 C4 120.2(4) . .
C6 C5 C4 122.9(4) . .
C5 C6 C7 119.8(5) . .
N2 C7 C6 123.2(5) . .
C9 C8 C5 120.2(5) . .
N2 C9 C8 123.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.183(4) 3
Cd1 O3 2.194(4) 11
Cd1 O1 2.359(3) .
Cd1 N1 2.399(4) .
Cd1 N2 2.412(4) 15_445
Cd1 O4 2.415(5) .
Cd2 O1 2.306(3) 10
Cd2 O1 2.306(3) .
Cd2 O1 2.306(3) 2
Cd2 O1 2.306(3) 3
Cd2 O1 2.306(3) 12
Cd2 O1 2.306(3) 11
P1 O3 1.502(4) .
P1 O2 1.516(4) .
P1 O1 1.530(3) .
P1 C1 1.806(5) .
O2 Cd1 2.183(4) 2
O3 Cd1 2.194(4) 12
O4 C2 1.261(7) .
O5 C2 1.234(7) .
O6 O7 1.475(4) .
O7 O8 1.547(7) .
N1 C3 1.478(6) .
N1 C1 1.480(6) .
N1 C4 1.492(6) .
N2 C7 1.335(7) .
N2 C9 1.347(7) .
N2 Cd1 2.412(4) 14
C2 C3 1.524(7) .
C4 C5 1.511(6) .
C5 C8 1.383(7) .
C5 C6 1.388(7) .
C6 C7 1.393(7) .
C8 C9 1.379(7) .
