#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001507.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_4001507
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_moiety         'C10 H13 F2 In2 N3 O9 P2'
_chemical_formula_sum            'C10 H13 F2 In2 N3 O9 P2'
_chemical_formula_weight         648.81
_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                108.01(3)
_cell_angle_beta                 104.52(3)
_cell_angle_gamma                99.36(2)
_cell_formula_units_Z            2
_cell_length_a                   7.899(3)
_cell_length_b                   10.405(4)
_cell_length_c                   11.387(5)
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.99
_cell_volume                     831.8(6)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.1484
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5845
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.855
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0598
_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)+(0.0565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                2354
_reflns_number_total             4021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052395xsi20051031_085806.cif
_cod_data_source_block           3
_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_cell_volume        831.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001507
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 0.79865(10) 0.43228(7) 0.01257(7) 0.0173(2) Uani 1 1 d .
In2 In 0.35031(9) 0.09463(7) 0.15017(6) 0.01396(19) Uani 1 1 d .
P1 P 0.9532(3) 0.1971(3) 0.1201(2) 0.0146(5) Uani 1 1 d .
P2 P 0.4447(3) 0.1639(3) -0.0962(2) 0.0141(5) Uani 1 1 d .
O2 O 0.9137(9) 0.3382(7) 0.1372(6) 0.0215(16) Uani 1 1 d .
O11 O 0.6787(9) 0.5365(7) -0.1160(6) 0.0215(16) Uani 1 1 d .
F2 F 0.6769(8) 0.5392(6) 0.1405(6) 0.0240(14) Uani 1 1 d .
F1 F 1.0233(8) 0.6116(6) 0.0995(5) 0.0229(13) Uani 1 1 d .
O9 O 0.5931(9) 0.2577(7) -0.1159(6) 0.0197(16) Uani 1 1 d .
O8 O 0.8354(9) 0.0849(7) -0.0073(6) 0.0223(16) Uani 1 1 d .
O7 O 0.4284(9) 0.0078(7) -0.1656(6) 0.0170(15) Uani 1 1 d .
O6 O 0.4648(9) 0.2000(7) 0.0461(6) 0.0176(15) Uani 1 1 d .
O5 O 0.2619(9) 0.1876(7) -0.1667(7) 0.0243(17) Uani 1 1 d .
H5 H 0.2624 0.2699 -0.1340 0.029 Uiso 1 1 calc R
O4 O 0.9155(9) 0.1539(7) 0.2347(6) 0.0220(16) Uani 1 1 d .
H4 H 0.9790 0.2143 0.3050 0.026 Uiso 1 1 calc R
O3 O 0.1573(9) 0.2174(7) 0.1419(7) 0.0210(16) Uani 1 1 d .
N2 N 0.5296(11) 0.2667(8) 0.3389(7) 0.0162(18) Uani 1 1 d .
N1 N 0.2861(12) 0.0377(9) 0.3116(8) 0.022(2) Uani 1 1 d .
C10 C 0.6435(15) 0.3768(11) 0.3427(10) 0.027(3) Uani 1 1 d .
H10A H 0.6572 0.3822 0.2655 0.032 Uiso 1 1 calc R
C5 C 0.3768(14) 0.1309(10) 0.4355(9) 0.020(2) Uani 1 1 d .
C7 C 0.6086(16) 0.3556(13) 0.5681(11) 0.035(3) Uani 1 1 d .
H7A H 0.5968 0.3436 0.6435 0.042 Uiso 1 1 calc R
C9 C 0.7451(16) 0.4869(11) 0.4622(12) 0.032(3) Uani 1 1 d .
C6 C 0.5085(15) 0.2570(11) 0.4491(10) 0.025(2) Uani 1 1 d .
C1 C 0.1688(16) -0.0775(11) 0.2917(11) 0.027(3) Uani 1 1 d .
H1A H 0.1083 -0.1378 0.2059 0.033 Uiso 1 1 calc R
C2 C 0.1281(18) -0.1161(14) 0.3913(11) 0.038(3) Uani 1 1 d .
H2A H 0.0456 -0.1995 0.3745 0.045 Uiso 1 1 calc R
C3 C 0.2201(17) -0.0206(15) 0.5159(12) 0.041(3) Uani 1 1 d .
H3A H 0.1960 -0.0391 0.5858 0.049 Uiso 1 1 calc R
C4 C 0.3467(17) 0.1016(14) 0.5411(11) 0.037(3) Uani 1 1 d .
H4A H 0.4100 0.1624 0.6262 0.044 Uiso 1 1 calc R
N3 N 0.8513(18) 0.6001(13) 0.4638(13) 0.070(4) Uani 1 1 d .
H3B H 0.9113 0.6675 0.5367 0.084 Uiso 1 1 calc R
H3C H 0.8603 0.6064 0.3920 0.084 Uiso 1 1 calc R
C8 C 0.7272(16) 0.4730(13) 0.5764(11) 0.037(3) Uani 1 1 d .
H8A H 0.7943 0.5421 0.6571 0.044 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'
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
O9 In1 O2 96.7(3) . .
O9 In1 F2 103.7(3) . .
O2 In1 F2 93.3(3) . .
O9 In1 F1 165.1(2) . .
O2 In1 F1 92.3(3) . .
F2 In1 F1 87.5(2) . .
O9 In1 F1 92.8(2) . 2_765
O2 In1 F1 92.5(3) . 2_765
F2 In1 F1 161.7(2) . 2_765
F1 In1 F1 74.9(2) . 2_765
O9 In1 O11 84.4(3) . .
O2 In1 O11 178.7(3) . .
F2 In1 O11 85.8(2) . .
F1 In1 O11 86.8(2) . .
F1 In1 O11 88.1(2) 2_765 .
O8 In2 O6 104.7(3) 2_655 .
O8 In2 O3 92.9(3) 2_655 .
O6 In2 O3 86.4(3) . .
O8 In2 O7 93.0(3) 2_655 2_655
O6 In2 O7 89.0(3) . 2_655
O3 In2 O7 173.3(3) . 2_655
O8 In2 N1 92.5(3) 2_655 .
O6 In2 N1 162.8(3) . .
O3 In2 N1 93.0(3) . .
O7 In2 N1 90.0(3) 2_655 .
O8 In2 N2 165.8(3) 2_655 .
O6 In2 N2 89.5(3) . .
O3 In2 N2 88.4(3) . .
O7 In2 N2 86.7(3) 2_655 .
N1 In2 N2 73.3(3) . .
O8 P1 O2 112.8(4) . .
O8 P1 O3 114.0(4) . 1_655
O2 P1 O3 107.6(4) . 1_655
O8 P1 O4 108.4(4) . .
O2 P1 O4 107.3(4) . .
O3 P1 O4 106.3(4) 1_655 .
O6 P2 O9 111.7(4) . .
O6 P2 O7 112.1(4) . .
O9 P2 O7 112.3(4) . .
O6 P2 O5 109.0(4) . .
O9 P2 O5 106.7(4) . .
O7 P2 O5 104.7(4) . .
P1 O2 In1 135.3(4) . .
In1 F1 In1 105.1(2) . 2_765
P2 O9 In1 132.1(4) . .
P1 O8 In2 164.4(5) . 2_655
P2 O7 In2 126.2(4) . 2_655
P2 O6 In2 133.4(4) . .
P2 O5 H5 109.5 . .
P1 O4 H4 109.5 . .
P1 O3 In2 138.1(4) 1_455 .
C10 N2 C6 120.3(9) . .
C10 N2 In2 122.7(7) . .
C6 N2 In2 117.0(7) . .
C1 N1 C5 120.3(9) . .
C1 N1 In2 123.3(7) . .
C5 N1 In2 116.4(7) . .
N2 C10 C9 121.1(10) . .
N2 C10 H10A 119.4 . .
C9 C10 H10A 119.4 . .
N1 C5 C4 119.8(10) . .
N1 C5 C6 116.7(9) . .
C4 C5 C6 123.5(10) . .
C6 C7 C8 119.8(11) . .
C6 C7 H7A 120.1 . .
C8 C7 H7A 120.1 . .
N3 C9 C8 121.6(12) . .
N3 C9 C10 120.4(12) . .
C8 C9 C10 118.0(10) . .
N2 C6 C7 121.8(11) . .
N2 C6 C5 116.6(9) . .
C7 C6 C5 121.6(10) . .
N1 C1 C2 124.3(11) . .
N1 C1 H1A 117.8 . .
C2 C1 H1A 117.8 . .
C3 C2 C1 114.8(12) . .
C3 C2 H2A 122.6 . .
C1 C2 H2A 122.6 . .
C2 C3 C4 122.7(11) . .
C2 C3 H3A 118.7 . .
C4 C3 H3A 118.7 . .
C3 C4 C5 118.2(11) . .
C3 C4 H4A 120.9 . .
C5 C4 H4A 120.9 . .
C9 N3 H3B 120.0 . .
C9 N3 H3C 120.0 . .
H3B N3 H3C 120.0 . .
C7 C8 C9 118.9(10) . .
C7 C8 H8A 120.5 . .
C9 C8 H8A 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O9 2.069(7) .
In1 O2 2.074(7) .
In1 F2 2.082(6) .
In1 F1 2.124(6) .
In1 F1 2.136(6) 2_765
In1 O11 2.199(7) .
In2 O8 2.079(7) 2_655
In2 O6 2.108(6) .
In2 O3 2.145(7) .
In2 O7 2.189(6) 2_655
In2 N1 2.243(9) .
In2 N2 2.258(7) .
P1 O8 1.503(7) .
P1 O2 1.514(7) .
P1 O3 1.536(7) 1_655
P1 O4 1.584(7) .
P2 O6 1.505(7) .
P2 O9 1.508(7) .
P2 O7 1.538(7) .
P2 O5 1.564(7) .
F1 In1 2.136(6) 2_765
O8 In2 2.079(7) 2_655
O7 In2 2.189(6) 2_655
O5 H5 0.8200 .
O4 H4 0.8200 .
O3 P1 1.536(7) 1_455
N2 C10 1.319(13) .
N2 C6 1.338(13) .
N1 C1 1.309(13) .
N1 C5 1.366(12) .
C10 C9 1.413(15) .
C10 H10A 0.9300 .
C5 C4 1.394(15) .
C5 C6 1.476(15) .
C7 C6 1.361(14) .
C7 C8 1.375(17) .
C7 H7A 0.9300 .
C9 N3 1.323(16) .
C9 C8 1.391(17) .
C1 C2 1.405(15) .
C1 H1A 0.9300 .
C2 C3 1.381(17) .
C2 H2A 0.9300 .
C3 C4 1.384(17) .
C3 H3A 0.9300 .
C4 H4A 0.9300 .
N3 H3B 0.8600 .
N3 H3C 0.8600 .
C8 H8A 0.9300 .
