#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001506.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_4001506
loop_
_publ_author_name
'Chen, Chao'
'Liu, Yunling'
'Wang, Shuhua'
'Li, Guanghua'
'Bi, Minghui'
'Yi, Zhuo'
'Pang, Wenqin'
_publ_section_title
;
 Hydrothermal Syntheses, Structural Characterizations, and
 Photoluminescence Properties of Three Fluorinated Indium Phosphates with
 Bipyridyl Ligands:  In3F2(2,2‘-bipy)2(HPO4)2(H1.5PO4)2,
 In2F2(H2O)(2,2‘-bipy)(HPO4)2, and
 In2F2(H2O)(2,2‘-bipy-5-amine)(HPO4)2
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2950
_journal_paper_doi               10.1021/cm052395x
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C10 H12 F2 In2 N2 O9 P2'
_chemical_formula_weight         633.80
_chemical_melting_point          ?
_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                107.139(3)
_cell_angle_beta                 105.101(3)
_cell_angle_gamma                99.328(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8843(17)
_cell_length_b                   10.321(2)
_cell_length_c                   11.395(2)
_cell_measurement_reflns_used    4428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      1.98
_cell_volume                     826.3(3)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens 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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Seimens Smart CCD'
_diffrn_measurement_method       omega-scan
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4428
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    3.059
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0409
_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)+(0.0171P)²+7.2746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                2629
_reflns_number_total             3015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052395xsi20051031_085806.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001506
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
In1 In 0.35268(7) 0.09397(5) 0.14863(5) 0.01320(15) Uani 1 1 d .
In2 In -0.20147(7) 0.43264(6) 0.01161(5) 0.01502(15) Uani 1 1 d .
P1 P 0.5561(2) -0.1643(2) 0.09863(19) 0.0129(4) Uani 1 1 d .
P2 P -0.0440(3) 0.1959(2) 0.11931(19) 0.0135(4) Uani 1 1 d .
F2 F -0.3278(6) 0.5357(5) 0.1350(5) 0.0238(10) Uani 1 1 d .
O2 O 0.4072(7) -0.2584(6) 0.1196(5) 0.0181(12) Uani 1 1 d .
O3 O 0.1590(7) 0.2163(5) 0.1412(5) 0.0172(11) Uani 1 1 d .
F1 F 0.0235(5) 0.6115(5) 0.0990(4) 0.0201(10) Uani 1 1 d .
O4 O -0.0863(7) 0.3380(6) 0.1388(5) 0.0189(12) Uani 1 1 d .
O5 O 0.5726(6) -0.0086(5) 0.1660(5) 0.0149(11) Uani 1 1 d .
O6 O 0.5327(7) -0.2006(6) -0.0448(5) 0.0189(12) Uani 1 1 d .
O7 O 0.7408(7) -0.1881(5) 0.1711(5) 0.0186(12) Uani 1 1 d .
H10 H 0.7400 -0.2709 0.1404 0.022 Uiso 1 1 calc R
O8 O -0.1629(7) 0.0856(6) -0.0093(5) 0.0212(12) Uani 1 1 d .
O9 O -0.0758(8) 0.1486(6) 0.2325(5) 0.0243(13) Uani 1 1 d .
H9 H -0.1828 0.1392 0.2279 0.029 Uiso 1 1 calc R
O1 O -0.3228(7) 0.5357(6) -0.1212(5) 0.0209(12) Uani 1 1 d .
N1 N 0.5340(9) 0.2668(7) 0.3368(6) 0.0183(14) Uani 1 1 d .
N2 N 0.2909(9) 0.0380(7) 0.3106(6) 0.0186(14) Uani 1 1 d .
C1 C 0.6570(12) 0.3781(9) 0.3422(9) 0.028(2) Uani 1 1 d .
C5 C 0.5155(11) 0.2582(9) 0.4466(8) 0.0250(19) Uani 1 1 d .
C6 C 0.3781(11) 0.1327(9) 0.4341(8) 0.0239(18) Uani 1 1 d .
C10 C 0.1684(12) -0.0792(10) 0.2918(9) 0.0263(19) Uani 1 1 d .
C9 C 0.1309(12) -0.1107(11) 0.3934(10) 0.033(2) Uani 1 1 d .
C2 C 0.7630(13) 0.4820(11) 0.4584(11) 0.039(2) Uani 1 1 d .
C7 C 0.3444(13) 0.1043(11) 0.5382(9) 0.032(2) Uani 1 1 d .
C4 C 0.6181(15) 0.3604(12) 0.5677(9) 0.040(3) Uani 1 1 d .
C8 C 0.2192(14) -0.0176(13) 0.5176(11) 0.041(3) Uani 1 1 d .
C3 C 0.7401(15) 0.4736(12) 0.5731(11) 0.047(3) Uani 1 1 d .
H1 H 0.693(18) 0.386(14) 0.280(13) 0.080 Uiso 1 1 d .
H5 H 0.406(13) 0.163(10) 0.614(10) 0.03(3) Uiso 1 1 d .
H7 H 0.047(13) -0.200(11) 0.387(9) 0.04(3) Uiso 1 1 d .
H6 H 0.178(12) -0.038(9) 0.573(9) 0.02(2) Uiso 1 1 d .
H2 H 0.854(16) 0.561(13) 0.453(11) 0.07(4) Uiso 1 1 d .
H4 H 0.592(17) 0.345(13) 0.633(12) 0.07(4) Uiso 1 1 d .
H3 H 0.823(14) 0.551(12) 0.653(10) 0.05(3) Uiso 1 1 d .
H8 H 0.129(13) -0.148(11) 0.187(10) 0.04(3) Uiso 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'
F F 0.0171 0.0103 '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'
In In -0.7276 1.3100 '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
O8 In1 O6 105.8(2) 2 2_655
O8 In1 O3 92.5(2) 2 .
O6 In1 O3 87.3(2) 2_655 .
O8 In1 O5 93.5(2) 2 .
O6 In1 O5 89.1(2) 2_655 .
O3 In1 O5 173.66(19) . .
O8 In1 N2 92.0(2) 2 .
O6 In1 N2 162.2(2) 2_655 .
O3 In1 N2 91.9(2) . .
O5 In1 N2 89.9(2) . .
O8 In1 N1 164.9(2) 2 .
O6 In1 N1 89.2(2) 2_655 .
O3 In1 N1 88.0(2) . .
O5 In1 N1 86.7(2) . .
N2 In1 N1 72.9(2) . .
F2 In2 O2 103.3(2) . 2
F2 In2 O4 93.0(2) . .
O2 In2 O4 97.6(2) 2 .
F2 In2 F1 88.41(17) . .
O2 In2 F1 164.40(19) 2 .
O4 In2 F1 91.9(2) . .
F2 In2 F1 162.94(18) . 2_565
O2 In2 F1 91.77(18) 2 2_565
O4 In2 F1 92.83(19) . 2_565
F1 In2 F1 75.38(18) . 2_565
F2 In2 O1 86.44(19) . .
O2 In2 O1 83.0(2) 2 .
O4 In2 O1 179.2(2) . .
F1 In2 O1 87.55(19) . .
F1 In2 O1 87.56(19) 2_565 .
F2 In2 In2 126.10(13) . 2_565
O2 In2 In2 128.73(15) 2 2_565
O4 In2 In2 93.01(15) . 2_565
F1 In2 In2 37.87(11) . 2_565
F1 In2 In2 37.51(11) 2_565 2_565
O1 In2 In2 86.91(15) . 2_565
O2 P1 O6 111.4(3) . .
O2 P1 O5 112.1(3) . .
O6 P1 O5 112.1(3) . .
O2 P1 O7 106.5(3) . .
O6 P1 O7 109.9(3) . .
O5 P1 O7 104.5(3) . .
O8 P2 O4 112.7(3) . .
O8 P2 O3 113.9(3) . .
O4 P2 O3 108.4(3) . .
O8 P2 O9 109.2(3) . .
O4 P2 O9 107.3(3) . .
O3 P2 O9 104.8(3) . .
P1 O2 In2 130.5(3) . 2
P2 O3 In1 138.3(3) . .
In2 F1 In2 104.62(18) . 2_565
P2 O4 In2 133.4(3) . .
P1 O5 In1 126.2(3) . .
P1 O6 In1 132.7(3) . 2_655
P1 O7 H10 109.5 . .
P2 O8 In1 162.3(4) . 2
P2 O9 H9 109.5 . .
C5 N1 C1 118.8(7) . .
C5 N1 In1 117.6(6) . .
C1 N1 In1 123.6(6) . .
C10 N2 C6 119.4(7) . .
C10 N2 In1 123.3(6) . .
C6 N2 In1 117.2(5) . .
N1 C1 C2 121.9(9) . .
N1 C1 H1 126(10) . .
C2 C1 H1 111(9) . .
N1 C5 C4 122.2(9) . .
N1 C5 C6 116.2(7) . .
C4 C5 C6 121.6(9) . .
N2 C6 C7 119.8(8) . .
N2 C6 C5 115.9(7) . .
C7 C6 C5 124.1(8) . .
N2 C10 C9 122.3(8) . .
N2 C10 H8 107(5) . .
C9 C10 H8 130(5) . .
C8 C9 C10 118.8(9) . .
C8 C9 H7 115(6) . .
C10 C9 H7 127(6) . .
C1 C2 C3 119.0(9) . .
C1 C2 H2 116(7) . .
C3 C2 H2 125(7) . .
C6 C7 C8 120.1(9) . .
C6 C7 H5 118(7) . .
C8 C7 H5 122(7) . .
C3 C4 C5 119.1(10) . .
C3 C4 H4 127(9) . .
C5 C4 H4 114(9) . .
C9 C8 C7 119.5(9) . .
C9 C8 H6 113(6) . .
C7 C8 H6 127(7) . .
C4 C3 C2 119.0(9) . .
C4 C3 H3 127(6) . .
C2 C3 H3 114(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O8 2.079(5) 2
In1 O6 2.105(5) 2_655
In1 O3 2.134(5) .
In1 O5 2.169(5) .
In1 N2 2.232(6) .
In1 N1 2.269(7) .
In2 F2 2.071(5) .
In2 O2 2.075(5) 2
In2 O4 2.078(5) .
In2 F1 2.117(4) .
In2 F1 2.135(4) 2_565
In2 O1 2.205(5) .
In2 In2 3.3644(12) 2_565
P1 O2 1.514(5) .
P1 O6 1.518(6) .
P1 O5 1.530(5) .
P1 O7 1.573(5) .
P2 O8 1.509(6) .
P2 O4 1.522(5) .
P2 O3 1.523(5) .
P2 O9 1.570(6) .
O2 In2 2.075(5) 2
F1 In2 2.135(4) 2_565
O6 In1 2.105(5) 2_655
O7 H10 0.8200 .
O8 In1 2.079(5) 2
O9 H9 0.8200 .
N1 C5 1.323(11) .
N1 C1 1.353(11) .
N2 C10 1.343(11) .
N2 C6 1.370(10) .
C1 C2 1.378(13) .
C1 H1 0.85(13) .
C5 C4 1.398(13) .
C5 C6 1.492(12) .
C6 C7 1.381(12) .
C10 C9 1.378(12) .
C10 H8 1.13(10) .
C9 C8 1.371(15) .
C9 H7 1.02(10) .
C2 C3 1.390(16) .
C2 H2 1.02(12) .
C7 C8 1.384(15) .
C7 H5 0.86(10) .
C4 C3 1.363(16) .
C4 H4 0.87(12) .
C8 H6 0.84(9) .
C3 H3 0.99(11) .
