#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035693.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_7035693
loop_
_publ_author_name
'Yang, Ting-Hai'
'Silva, Ana Rosa'
'Fu, Lianshe'
'Shi, Fa-Nian'
_publ_section_title
;
 Ionothermal synthesis, crystal structure, topology and catalytic
 properties of heterometallic coordination polymers constructed from
 N-(phosphonomethyl) iminodiacetic acid.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13745
_journal_page_last               13751
_journal_paper_doi               10.1039/c5dt02176f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C30 H42 Fe7 N6 O42 P6 Y, 2(H2 O)'
_chemical_formula_sum            'C30 H46 Fe7 N6 O44 P6 Y'
_chemical_formula_weight         1860.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_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
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.3080(3)
_cell_length_b                   15.3080(3)
_cell_length_c                   22.7261(10)
_cell_measurement_reflns_used    1427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.36
_cell_volume                     4612.0(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8116
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.7296
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2793
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0448
_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)+(0.0808P)²+46.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                1520
_reflns_number_total             2016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02176f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7035690--7035693.cif.'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7035693
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
Y1 Y 0.0000 1.0000 0.5000 0.0118(3) Uani 1 6 d S
Fe1 Fe 0.23243(6) 0.79024(6) 0.42235(4) 0.0183(3) Uani 1 1 d .
Fe2 Fe 0.0000 1.0000 0.30104(14) 0.0219(7) Uani 0.50 3 d SP
P1 P 0.09025(10) 0.88027(10) 0.39152(6) 0.0134(3) Uani 1 1 d .
C1 C 0.0216(4) 0.7434(4) 0.3878(2) 0.0165(12) Uani 1 1 d .
H1A H -0.0489 0.7186 0.3969 0.020 Uiso 1 1 calc R
H1B H 0.0255 0.7223 0.3482 0.020 Uiso 1 1 calc R
C2 C 0.0331(4) 0.7053(5) 0.4904(3) 0.0208(13) Uani 1 1 d .
H2A H -0.0103 0.6374 0.5049 0.025 Uiso 1 1 calc R
H2B H -0.0061 0.7391 0.4898 0.025 Uiso 1 1 calc R
C3 C 0.1194(4) 0.7597(4) 0.5324(3) 0.0212(13) Uani 1 1 d .
C4 C 0.0355(4) 0.5949(4) 0.4130(3) 0.0227(13) Uani 1 1 d .
H4A H 0.0225 0.5862 0.3710 0.027 Uiso 1 1 calc R
H4B H -0.0260 0.5477 0.4332 0.027 Uiso 1 1 calc R
C5 C 0.1190(4) 0.5711(4) 0.4284(3) 0.0197(13) Uani 1 1 d .
N1 N 0.0633(4) 0.6991(3) 0.4298(2) 0.0180(10) Uani 1 1 d .
O1 O 0.2004(3) 0.9067(3) 0.40246(16) 0.0149(8) Uani 1 1 d .
O2 O 0.0513(3) 0.9160(3) 0.44168(18) 0.0210(9) Uani 1 1 d .
O3 O 0.0779(3) 0.9150(3) 0.33134(18) 0.0227(9) Uani 1 1 d .
O4 O 0.2081(3) 0.7969(3) 0.51751(19) 0.0252(10) Uani 1 1 d .
O5 O 0.0945(3) 0.7647(3) 0.58704(18) 0.0287(10) Uani 1 1 d .
H5 H 0.0339 0.7259 0.5916 0.043 Uiso 1 1 calc R
O6 O 0.2062(3) 0.6431(3) 0.43887(19) 0.0229(9) Uani 1 1 d .
O7 O 0.0954(3) 0.4800(3) 0.42543(19) 0.0249(10) Uani 1 1 d .
O8 O 0.0000 1.0000 0.928(3) 0.48(5) Uani 1 3 d S
H8A H -0.0100 1.0063 0.9644 0.727 Uiso 0.33 1 d PR
H8B H 0.0129 0.9529 0.9246 0.727 Uiso 0.33 1 d PR
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'
Fe Fe 0.3463 0.8444 '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'
Y Y -2.7962 3.5667 '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'
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 Y1 O2 180.000(1) 3_465 12_666
O2 Y1 O2 91.32(15) 3_465 10_576
O2 Y1 O2 88.68(15) 12_666 10_576
O2 Y1 O2 91.32(15) 3_465 11_456
O2 Y1 O2 88.68(15) 12_666 11_456
O2 Y1 O2 88.68(15) 10_576 11_456
O2 Y1 O2 88.68(15) 3_465 .
O2 Y1 O2 91.32(15) 12_666 .
O2 Y1 O2 180.00(17) 10_576 .
O2 Y1 O2 91.32(15) 11_456 .
O2 Y1 O2 88.68(15) 3_465 2_675
O2 Y1 O2 91.32(15) 12_666 2_675
O2 Y1 O2 91.32(15) 10_576 2_675
O2 Y1 O2 180.000(1) 11_456 2_675
O2 Y1 O2 88.68(15) . 2_675
O7 Fe1 O6 115.00(16) 3_565 .
O7 Fe1 O1 86.14(15) 3_565 .
O6 Fe1 O1 158.86(15) . .
O7 Fe1 O3 89.65(16) 3_565 16_565
O6 Fe1 O3 80.79(16) . 16_565
O1 Fe1 O3 100.03(15) . 16_565
O7 Fe1 O4 94.10(16) 3_565 .
O6 Fe1 O4 85.92(17) . .
O1 Fe1 O4 93.13(15) . .
O3 Fe1 O4 166.54(16) 16_565 .
O7 Fe1 N1 165.03(17) 3_565 .
O6 Fe1 N1 77.27(16) . .
O1 Fe1 N1 81.90(15) . .
O3 Fe1 N1 101.24(17) 16_565 .
O4 Fe1 N1 77.68(16) . .
O3 Fe2 O3 111.20(12) 2_675 .
O3 Fe2 O3 111.20(12) 2_675 3_465
O3 Fe2 O3 111.20(12) . 3_465
O2 P1 O3 114.4(2) . .
O2 P1 O1 111.1(2) . .
O3 P1 O1 111.4(2) . .
O2 P1 C1 110.3(2) . .
O3 P1 C1 105.2(2) . .
O1 P1 C1 103.6(2) . .
N1 C1 P1 111.3(4) . .
N1 C1 H1A 109.4 . .
P1 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
P1 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
N1 C2 C3 114.5(5) . .
N1 C2 H2A 108.6 . .
C3 C2 H2A 108.6 . .
N1 C2 H2B 108.6 . .
C3 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
O4 C3 O5 121.3(5) . .
O4 C3 C2 123.0(5) . .
O5 C3 C2 115.7(5) . .
N1 C4 C5 111.9(5) . .
N1 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N1 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
O7 C5 O6 125.0(5) . .
O7 C5 C4 116.1(5) . .
O6 C5 C4 118.7(5) . .
C2 N1 C4 112.3(5) . .
C2 N1 C1 110.6(4) . .
C4 N1 C1 111.7(4) . .
C2 N1 Fe1 109.3(3) . .
C4 N1 Fe1 105.7(3) . .
C1 N1 Fe1 107.0(3) . .
P1 O1 Fe1 119.7(2) . .
P1 O2 Y1 165.5(3) . .
P1 O3 Fe1 132.1(2) . 16_565
P1 O3 Fe2 132.1(3) . .
Fe1 O3 Fe2 94.82(17) 16_565 .
C3 O4 Fe1 114.9(4) . .
C3 O5 H5 109.5 . .
C5 O6 Fe1 116.9(4) . .
C5 O7 Fe1 119.4(4) . 2_665
H8A O8 H8B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2 2.244(4) 3_465
Y1 O2 2.244(4) 12_666
Y1 O2 2.244(4) 10_576
Y1 O2 2.244(4) 11_456
Y1 O2 2.244(4) .
Y1 O2 2.244(4) 2_675
Fe1 O7 2.102(4) 3_565
Fe1 O6 2.114(4) .
Fe1 O1 2.120(4) .
Fe1 O3 2.143(4) 16_565
Fe1 O4 2.206(4) .
Fe1 N1 2.251(5) .
Fe2 O3 2.267(4) 2_675
Fe2 O3 2.267(4) .
Fe2 O3 2.267(4) 3_465
P1 O2 1.510(4) .
P1 O3 1.513(4) .
P1 O1 1.545(4) .
P1 C1 1.816(6) .
C1 N1 1.486(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N1 1.471(7) .
C2 C3 1.499(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O4 1.228(7) .
C3 O5 1.313(7) .
C4 N1 1.480(7) .
C4 C5 1.534(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O7 1.256(7) .
C5 O6 1.258(7) .
O3 Fe1 2.143(4) 16_565
O5 H5 0.8200 .
O7 Fe1 2.102(4) 2_665
O8 H8A 0.8448 .
O8 H8B 0.8421 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O1 0.82 1.82 2.559(5) 148.9 11_456
O8 H8A O8 0.84 2.44 3.25(13) 160.0 10_577
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 P1 C1 N1 -82.9(4) . .
O3 P1 C1 N1 153.2(4) . .
O1 P1 C1 N1 36.1(4) . .
N1 C2 C3 O4 0.5(8) . .
N1 C2 C3 O5 -178.9(5) . .
N1 C4 C5 O7 167.9(5) . .
N1 C4 C5 O6 -16.9(8) . .
C3 C2 N1 C4 111.2(5) . .
C3 C2 N1 C1 -123.4(5) . .
C3 C2 N1 Fe1 -5.8(6) . .
C5 C4 N1 C2 -89.0(6) . .
C5 C4 N1 C1 146.1(5) . .
C5 C4 N1 Fe1 30.1(5) . .
P1 C1 N1 C2 75.0(5) . .
P1 C1 N1 C4 -159.2(4) . .
P1 C1 N1 Fe1 -44.0(4) . .
O7 Fe1 N1 C2 -51.6(8) 3_565 .
O6 Fe1 N1 C2 94.7(4) . .
O1 Fe1 N1 C2 -88.8(4) . .
O3 Fe1 N1 C2 172.5(3) 16_565 .
O4 Fe1 N1 C2 6.2(3) . .
O7 Fe1 N1 C4 -172.6(6) 3_565 .
O6 Fe1 N1 C4 -26.3(4) . .
O1 Fe1 N1 C4 150.1(4) . .
O3 Fe1 N1 C4 51.4(4) 16_565 .
O4 Fe1 N1 C4 -114.9(4) . .
O7 Fe1 N1 C1 68.2(8) 3_565 .
O6 Fe1 N1 C1 -145.5(4) . .
O1 Fe1 N1 C1 31.0(3) . .
O3 Fe1 N1 C1 -67.7(3) 16_565 .
O4 Fe1 N1 C1 126.0(3) . .
O2 P1 O1 Fe1 109.0(3) . .
O3 P1 O1 Fe1 -122.1(2) . .
C1 P1 O1 Fe1 -9.5(3) . .
O7 Fe1 O1 P1 179.1(3) 3_565 .
O6 Fe1 O1 P1 -0.3(6) . .
O3 Fe1 O1 P1 90.1(2) 16_565 .
O4 Fe1 O1 P1 -87.0(2) . .
N1 Fe1 O1 P1 -10.0(2) . .
O3 P1 O2 Y1 -23.8(11) . .
O1 P1 O2 Y1 103.5(10) . .
C1 P1 O2 Y1 -142.1(10) . .
O2 Y1 O2 P1 69.5(10) 3_465 .
O2 Y1 O2 P1 -110.5(10) 12_666 .
O2 Y1 O2 P1 -69(9) 10_576 .
O2 Y1 O2 P1 160.8(10) 11_456 .
O2 Y1 O2 P1 -19.2(10) 2_675 .
O2 P1 O3 Fe1 -171.6(3) . 16_565
O1 P1 O3 Fe1 61.2(4) . 16_565
C1 P1 O3 Fe1 -50.4(4) . 16_565
O2 P1 O3 Fe2 -6.0(4) . .
O1 P1 O3 Fe2 -133.1(3) . .
C1 P1 O3 Fe2 115.2(3) . .
O3 Fe2 O3 P1 70.2(3) 2_675 .
O3 Fe2 O3 P1 -54.3(3) 3_465 .
O3 Fe2 O3 Fe1 -120.4(2) 2_675 16_565
O3 Fe2 O3 Fe1 115.1(2) 3_465 16_565
O5 C3 O4 Fe1 -175.3(4) . .
C2 C3 O4 Fe1 5.4(7) . .
O7 Fe1 O4 C3 160.9(4) 3_565 .
O6 Fe1 O4 C3 -84.3(4) . .
O1 Fe1 O4 C3 74.6(4) . .
O3 Fe1 O4 C3 -93.3(8) 16_565 .
N1 Fe1 O4 C3 -6.4(4) . .
O7 C5 O6 Fe1 166.4(5) . .
C4 C5 O6 Fe1 -8.4(7) . .
O7 Fe1 O6 C5 -169.0(4) 3_565 .
O1 Fe1 O6 C5 10.2(7) . .
O3 Fe1 O6 C5 -83.8(4) 16_565 .
O4 Fe1 O6 C5 98.3(4) . .
N1 Fe1 O6 C5 20.0(4) . .
O6 C5 O7 Fe1 -11.7(8) . 2_665
C4 C5 O7 Fe1 163.3(4) . 2_665
