#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208232.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_7208232
loop_
_publ_author_name
'Li, Chao'
'Jiao, Cheng-Qi'
'Sun, Zhen-Gang'
'Chen, Kai'
'Wang, Cheng-Lin'
'Zhu, Yan-Yu'
'Zhu, Jiang'
'Zhao, Yan'
'Zheng, Ming-Jing'
'Sun, Shou-Hui'
'Chu, Wei'
'Tian, Hui'
_publ_section_title
;
 Synthesis, structures and surface photovoltage properties of four novel
 metal phosphonates with a 3D supramolecular structure
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5479
_journal_paper_doi               10.1039/c2ce25249j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C8 H11 Fe1.5 N O10 P2'
_chemical_formula_weight         426.89
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.061(3)
_cell_angle_beta                 109.377(3)
_cell_angle_gamma                109.873(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0076(14)
_cell_length_b                   9.0531(14)
_cell_length_c                   10.020(3)
_cell_measurement_reflns_used    660
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.66
_cell_volume                     680.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       '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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3660
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_correction_T_min  0.9023
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0506
_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)+(0.0481P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                1890
_reflns_number_total             2738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25249j.txt
_cod_data_source_block           szg171
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        680.8(2)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C8 H11 Fe1.50 N O10 P2'
_cod_database_code               7208232
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
Fe1 Fe 1.26072(10) 1.24197(9) 0.53144(8) 0.0211(2) Uani 1 1 d .
Fe2 Fe 1.0000 1.0000 0.0000 0.0193(3) Uani 1 2 d S
P1 P 1.27633(17) 0.96175(17) 0.30275(15) 0.0184(3) Uani 1 1 d .
P2 P 0.91344(17) 0.89539(17) 0.26267(15) 0.0177(3) Uani 1 1 d .
O1 O 1.3926(4) 0.8703(5) 0.2908(4) 0.0263(9) Uani 1 1 d .
H1A H 1.4634 0.8842 0.3788 0.039 Uiso 1 1 d R
O2 O 1.2268(4) 1.0139(5) 0.1688(4) 0.0272(9) Uani 1 1 d .
O3 O 1.3721(4) 1.1018(4) 0.4550(4) 0.0230(8) Uani 1 1 d .
O4 O 1.0030(4) 1.0722(4) 0.3758(4) 0.0199(8) Uani 1 1 d .
O5 O 0.7576(4) 0.7828(4) 0.2843(4) 0.0213(8) Uani 1 1 d .
O6 O 0.8505(4) 0.8847(4) 0.1004(4) 0.0209(8) Uani 1 1 d .
O7 O 1.1195(5) 0.7823(4) 0.4431(4) 0.0252(9) Uani 1 1 d .
H7A H 1.0791 0.8296 0.4943 0.038 Uiso 1 1 d R
O8 O 1.2721(4) 1.3924(4) 0.4011(4) 0.0263(9) Uani 1 1 d .
O9 O 1.4694(5) 1.5592(5) 0.3415(4) 0.0300(9) Uani 1 1 d .
O10 O 1.0148(5) 1.2364(5) 0.1219(4) 0.0338(10) Uani 1 1 d .
H10B H 0.9196 1.2186 0.1309 0.041 Uiso 1 1 d R
H10A H 1.0996 1.2775 0.2092 0.051 Uiso 1 1 d R
N1 N 0.5478(6) 0.3213(6) 0.0002(5) 0.0319(12) Uani 1 1 d .
H1B H 0.4545 0.2868 -0.0885 0.038 Uiso 1 1 d R
C1 C 1.0767(6) 0.8095(6) 0.3014(5) 0.0177(11) Uani 1 1 d .
C2 C 1.0137(7) 0.6402(6) 0.1790(6) 0.0237(12) Uani 1 1 d .
H2A H 1.1034 0.6031 0.2081 0.028 Uiso 1 1 d R
H2B H 1.0030 0.6593 0.0846 0.028 Uiso 1 1 d R
C3 C 0.8444(7) 0.5030(6) 0.1542(6) 0.0217(12) Uani 1 1 d .
C4 C 0.8298(7) 0.4293(7) 0.2626(6) 0.0286(13) Uani 1 1 d .
H4A H 0.9295 0.4648 0.3568 0.034 Uiso 1 1 d R
C5 C 0.6734(8) 0.3044(8) 0.2376(7) 0.0369(15) Uani 1 1 d .
H5B H 0.6620 0.2538 0.3134 0.044 Uiso 1 1 d R
C6 C 0.5315(8) 0.2518(8) 0.1042(7) 0.0376(15) Uani 1 1 d .
H6A H 0.4208 0.1630 0.0826 0.045 Uiso 1 1 d R
C7 C 0.6978(7) 0.4426(6) 0.0216(6) 0.0261(13) Uani 1 1 d .
H7B H 0.7048 0.4919 -0.0558 0.031 Uiso 1 1 d R
C8 C 1.4252(7) 1.4870(6) 0.4243(6) 0.0233(12) Uani 1 1 d .
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'
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'
Fe Fe 0.3463 0.8444 '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
O5 Fe1 O3 112.42(14) 2_776 .
O5 Fe1 O8 145.55(15) 2_776 .
O3 Fe1 O8 99.57(14) . .
O5 Fe1 O4 98.39(14) 2_776 .
O3 Fe1 O4 94.49(13) . .
O8 Fe1 O4 91.27(14) . .
O5 Fe1 O9 92.26(14) 2_776 2_886
O3 Fe1 O9 85.13(14) . 2_886
O8 Fe1 O9 77.58(13) . 2_886
O4 Fe1 O9 168.59(13) . 2_886
O6 Fe2 O6 180.000(1) 2_775 .
O6 Fe2 O2 89.87(13) 2_775 .
O6 Fe2 O2 90.13(13) . .
O6 Fe2 O2 90.13(13) 2_775 2_775
O6 Fe2 O2 89.87(13) . 2_775
O2 Fe2 O2 180.0 . 2_775
O6 Fe2 O10 92.22(14) 2_775 .
O6 Fe2 O10 87.78(14) . .
O2 Fe2 O10 96.33(14) . .
O2 Fe2 O10 83.67(14) 2_775 .
O6 Fe2 O10 87.78(14) 2_775 2_775
O6 Fe2 O10 92.22(13) . 2_775
O2 Fe2 O10 83.67(14) . 2_775
O2 Fe2 O10 96.33(14) 2_775 2_775
O10 Fe2 O10 180.0 . 2_775
O2 P1 O3 115.7(2) . .
O2 P1 O1 108.7(2) . .
O3 P1 O1 108.7(2) . .
O2 P1 C1 109.2(2) . .
O3 P1 C1 106.9(2) . .
O1 P1 C1 107.3(2) . .
O4 P2 O6 114.6(2) . .
O4 P2 O5 111.3(2) . .
O6 P2 O5 108.4(2) . .
O4 P2 C1 106.7(2) . .
O6 P2 C1 108.0(2) . .
O5 P2 C1 107.7(2) . .
P1 O1 H1A 110.0 . .
P1 O2 Fe2 139.3(2) . .
P1 O3 Fe1 123.0(2) . .
P2 O4 Fe1 136.2(2) . .
P2 O5 Fe1 130.1(2) . 2_776
P2 O6 Fe2 126.8(2) . .
C1 O7 H7A 109.6 . .
C8 O8 Fe1 114.5(3) . .
C8 O9 Fe1 110.0(3) . 2_886
Fe2 O10 H10B 109.5 . .
Fe2 O10 H10A 108.7 . .
H10B O10 H10A 109.2 . .
C7 N1 C6 122.9(5) . .
C7 N1 H1B 117.4 . .
C6 N1 H1B 119.8 . .
O7 C1 C2 106.9(4) . .
O7 C1 P2 112.6(3) . .
C2 C1 P2 112.5(4) . .
O7 C1 P1 109.4(3) . .
C2 C1 P1 108.0(3) . .
P2 C1 P1 107.4(2) . .
C3 C2 C1 115.6(4) . .
C3 C2 H2A 108.3 . .
C1 C2 H2A 107.5 . .
C3 C2 H2B 109.4 . .
C1 C2 H2B 108.5 . .
H2A C2 H2B 107.3 . .
C7 C3 C4 116.9(5) . .
C7 C3 C2 120.8(5) . .
C4 C3 C2 122.2(5) . .
C5 C4 C3 121.2(5) . .
C5 C4 H4A 118.3 . .
C3 C4 H4A 120.5 . .
C6 C5 C4 119.0(6) . .
C6 C5 H5B 119.4 . .
C4 C5 H5B 121.5 . .
N1 C6 C5 119.3(6) . .
N1 C6 H6A 119.7 . .
C5 C6 H6A 121.0 . .
N1 C7 C3 120.7(5) . .
N1 C7 H7B 120.9 . .
C3 C7 H7B 118.4 . .
O9 C8 O8 127.5(5) . .
O9 C8 C8 117.0(6) . 2_886
O8 C8 C8 115.5(6) . 2_886
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O5 1.955(3) 2_776
Fe1 O3 2.050(3) .
Fe1 O8 2.061(3) .
Fe1 O4 2.106(3) .
Fe1 O9 2.205(4) 2_886
Fe2 O6 2.064(3) 2_775
Fe2 O6 2.064(3) .
Fe2 O2 2.122(3) .
Fe2 O2 2.122(3) 2_775
Fe2 O10 2.188(4) .
Fe2 O10 2.188(4) 2_775
P1 O2 1.487(3) .
P1 O3 1.524(4) .
P1 O1 1.559(3) .
P1 C1 1.851(5) .
P2 O4 1.522(4) .
P2 O6 1.505(3) .
P2 O5 1.540(3) .
P2 C1 1.853(5) .
O1 H1A 0.8543 .
O5 Fe1 1.955(3) 2_776
O7 C1 1.436(5) .
O7 H7A 0.8517 .
O8 C8 1.263(6) .
O9 C8 1.235(6) .
O9 Fe1 2.205(4) 2_886
O10 H10B 0.8554 .
O10 H10A 0.8518 .
N1 C7 1.337(6) .
N1 C6 1.340(7) .
N1 H1B 0.9018 .
C1 C2 1.549(7) .
C2 C3 1.507(7) .
C2 H2A 0.9579 .
C2 H2B 0.9737 .
C3 C7 1.369(7) .
C3 C4 1.399(7) .
C4 C5 1.379(7) .
C4 H4A 0.9619 .
C5 C6 1.362(8) .
C5 H5B 0.9746 .
C6 H6A 0.9657 .
C7 H7B 0.9743 .
C8 C8 1.569(10) 2_886
