#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:30:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180042 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033608.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_7033608
loop_
_publ_author_name
'Dan, Wenyan'
'Liu, Xiaofeng'
'Deng, Mingli'
'Ling, Yun'
'Chen, Zhenxia'
'Zhou, Yaming'
_publ_section_title
;
 A highly stable indium phosphonocarboxylate framework as a
 multifunctional sensor for Cu(2+) and methylviologen ions.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3794
_journal_page_last               3800
_journal_paper_doi               10.1039/c4dt03502j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C14 H7 In O7 P, H3 O, 2(H2 O)'
_chemical_formula_sum            'C14 H11 In O10 P'
_chemical_formula_weight         485.02
_chemical_name_systematic        InPCF-1
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-08 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.474(3)
_cell_length_b                   23.474(3)
_cell_length_c                   6.6926(9)
_cell_measurement_reflns_used    2191
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.45
_cell_volume                     3687.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.1108
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            21607
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  0.8951
_exptl_absorpt_correction_T_min  0.8155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1912
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0462
_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)+(0.0805P)²+2.4258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                1362
_reflns_number_total             1778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03502j2.cif
_cod_data_source_block           mo_21216b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033608.cif.
;
_cod_original_cell_volume        3687.9(8)
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               7033608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
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 0.12300(3) 0.27548(3) 1.0000 0.0196(3) Uani 1 2 d S
P1 P 0.20059(11) 0.39524(10) 1.0000 0.0206(6) Uani 1 2 d S
C3 C 0.1237(5) 0.4850(5) 1.0000 0.079(6) Uani 1 2 d S
H3 H 0.0957 0.4570 1.0000 0.094 Uiso 1 2 calc SR
O2 O 0.1454(3) 0.3609(3) 1.0000 0.0275(15) Uani 1 2 d S
O6 O 0.2182(3) 0.2519(3) 1.0000 0.0340(18) Uani 1 2 d S
O5 O 0.1542(3) 0.1847(3) 1.0000 0.0308(17) Uani 1 2 d S
C2 C 0.1797(4) 0.4699(4) 1.0000 0.026(2) Uani 1 2 d S
C13 C 0.2057(5) 0.1999(4) 1.0000 0.028(2) Uani 1 2 d S
O4 O 0.0210(3) 0.2155(4) 1.0000 0.057(2) Uani 1 2 d S
O3 O 0.0383(3) 0.3067(4) 1.0000 0.0373(19) Uani 1 2 d S
C6 C 0.4138(4) 0.1477(4) 1.0000 0.027(2) Uani 1 2 d S
C12 C 0.3085(4) 0.1714(4) 1.0000 0.028(2) Uani 1 2 d S
H12 H 0.3178 0.2099 1.0000 0.033 Uiso 1 2 calc SR
C9 C 0.2796(4) 0.0582(4) 1.0000 0.025(2) Uani 1 2 d S
C7 C 0.3524(4) 0.1320(4) 1.0000 0.026(2) Uani 1 2 d S
C10 C 0.2374(4) 0.0986(4) 1.0000 0.027(2) Uani 1 2 d S
H10 H 0.1993 0.0876 1.0000 0.033 Uiso 1 2 calc SR
C11 C 0.2521(4) 0.1562(4) 1.0000 0.025(2) Uani 1 2 d S
C5 C 0.4308(4) 0.2035(4) 1.0000 0.031(3) Uani 1 2 d S
H5 H 0.4033 0.2320 1.0000 0.037 Uiso 1 2 calc SR
C14 C 0.0037(5) 0.2657(6) 1.0000 0.039(3) Uani 1 2 d S
C1 C 0.2189(4) 0.5113(5) 1.0000 0.040(3) Uani 1 2 d S
H1 H 0.2573 0.5016 1.0000 0.048 Uiso 1 2 calc SR
C8 C 0.3365(4) 0.0743(4) 1.0000 0.026(2) Uani 1 2 d S
H8 H 0.3646 0.0464 1.0000 0.032 Uiso 1 2 calc SR
C4 C 0.1079(5) 0.5440(5) 1.0000 0.075(6) Uani 1 2 d S
H4 H 0.0695 0.5537 1.0000 0.090 Uiso 1 2 calc SR
O1 O 0.23751(19) 0.38535(19) 0.8153(7) 0.0261(11) Uani 1 1 d .
O7 O 0.3608(11) 0.3381(9) 1.0000 0.221(12) Uani 1 2 d S
O8 O 0.3519(7) 0.4045(12) 1.0000 0.283(16) Uani 1 2 d S
H8A H 0.3551 0.4279 1.0961 0.340 Uiso 0.50 1 d PR
H8B H 0.3173 0.4033 0.9635 0.340 Uiso 0.50 1 d PR
O9 O 0.3768(15) 0.462(2) 0.753(6) 0.44(4) Uani 0.50 1 d P
H9A H 0.3484 0.4667 0.6758 0.525 Uiso 0.50 1 d PR
H9B H 0.3669 0.4398 0.8471 0.525 Uiso 0.50 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'
H H 0.0000 0.0000 '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'
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
O2 In1 O3 84.5(3) . .
O2 In1 O1 99.27(12) . 8_556
O3 In1 O1 87.90(13) . 8_556
O2 In1 O1 99.27(12) . 15_666
O3 In1 O1 87.90(13) . 15_666
O1 In1 O1 160.5(2) 8_556 15_666
O2 In1 O5 146.4(2) . .
O3 In1 O5 129.2(3) . .
O1 In1 O5 83.97(12) 8_556 .
O1 In1 O5 83.97(12) 15_666 .
O2 In1 O6 89.3(2) . .
O3 In1 O6 173.7(3) . .
O1 In1 O6 93.13(12) 8_556 .
O1 In1 O6 93.13(12) 15_666 .
O5 In1 O6 57.1(2) . .
O2 In1 C13 117.8(3) . .
O3 In1 C13 157.8(3) . .
O1 In1 C13 88.37(13) 8_556 .
O1 In1 C13 88.37(13) 15_666 .
O5 In1 C13 28.6(3) . .
O6 In1 C13 28.5(3) . .
O2 P1 O1 113.7(2) . 10_557
O2 P1 O1 113.7(2) . .
O1 P1 O1 108.1(4) 10_557 .
O2 P1 C2 106.3(4) . .
O1 P1 C2 107.4(3) 10_557 .
O1 P1 C2 107.4(3) . .
C2 C3 C4 120.1(11) . .
P1 O2 In1 136.6(4) . .
C13 O6 In1 90.4(6) . .
C13 O5 In1 92.5(6) . .
C1 C2 C3 118.4(10) . .
C1 C2 P1 120.9(8) . .
C3 C2 P1 120.7(8) . .
O6 C13 O5 120.0(9) . .
O6 C13 C11 119.8(9) . .
O5 C13 C11 120.2(9) . .
O6 C13 In1 61.1(5) . .
O5 C13 In1 58.9(5) . .
C11 C13 In1 179.2(7) . .
C14 O3 In1 109.9(7) . .
C4 C6 C5 116.3(10) 3_655 .
C4 C6 C7 122.3(10) 3_655 .
C5 C6 C7 121.4(9) . .
C11 C12 C7 123.0(9) . .
C10 C9 C8 120.5(9) . .
C10 C9 C14 121.0(10) . 11_557
C8 C9 C14 118.4(10) . 11_557
C12 C7 C8 116.6(9) . .
C12 C7 C6 123.6(9) . .
C8 C7 C6 119.8(9) . .
C9 C10 C11 119.4(9) . .
C12 C11 C10 119.3(9) . .
C12 C11 C13 121.7(9) . .
C10 C11 C13 119.0(9) . .
C6 C5 C1 122.0(9) . 3_655
O4 C14 O3 120.8(10) . .
O4 C14 C9 121.7(11) . 3
O3 C14 C9 117.5(10) . 3
C2 C1 C5 121.6(10) . 11_567
C9 C8 C7 121.1(9) . .
C6 C4 C3 121.7(11) 11_567 .
P1 O1 In1 137.0(3) . 15_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.072(6) .
In1 O3 2.119(7) .
In1 O1 2.141(5) 8_556
In1 O1 2.141(5) 15_666
In1 O5 2.254(7) .
In1 O6 2.302(7) .
In1 C13 2.630(10) .
P1 O2 1.527(7) .
P1 O1 1.528(5) 10_557
P1 O1 1.528(5) .
P1 C2 1.821(10) .
C3 C2 1.360(15) .
C3 C4 1.433(17) .
O6 C13 1.255(12) .
O5 C13 1.261(12) .
C2 C1 1.339(14) .
C13 C11 1.496(14) .
O4 C14 1.245(14) .
O3 C14 1.259(14) .
C6 C4 1.362(16) 3_655
C6 C5 1.367(13) .
C6 C7 1.490(13) .
C12 C11 1.372(13) .
C12 C7 1.383(13) .
C9 C10 1.370(13) .
C9 C8 1.388(14) .
C9 C14 1.490(13) 11_557
C7 C8 1.404(13) .
C10 C11 1.396(13) .
C5 C1 1.405(14) 3_655
C14 C9 1.490(13) 3
C1 C5 1.405(14) 11_567
C4 C6 1.362(16) 11_567
O1 In1 2.141(5) 15_665
O7 O8 1.57(3) .
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
O8 H8A O9 0.85 1.39 2.21(4) 163.3 10_557
O8 H8B O1 0.85 2.16 2.991(18) 165.4 .
O9 H9A O4 0.85 1.93 2.78(3) 179.0 15_665
O9 H9B O8 0.85 1.36 2.21(4) 178.9 .
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
O1 P1 O2 In1 -62.1(2) 10_557 .
O1 P1 O2 In1 62.1(2) . .
C2 P1 O2 In1 180.0 . .
O3 In1 O2 P1 180.0 . .
O1 In1 O2 P1 -93.05(13) 8_556 .
O1 In1 O2 P1 93.05(13) 15_666 .
O5 In1 O2 P1 0.0 . .
O6 In1 O2 P1 0.0 . .
C13 In1 O2 P1 0.0 . .
O2 In1 O6 C13 180.0 . .
O3 In1 O6 C13 180.0 . .
O1 In1 O6 C13 -80.76(12) 8_556 .
O1 In1 O6 C13 80.76(12) 15_666 .
O5 In1 O6 C13 0.0 . .
O2 In1 O5 C13 0.0 . .
O3 In1 O5 C13 180.0 . .
O1 In1 O5 C13 97.68(12) 8_556 .
O1 In1 O5 C13 -97.68(12) 15_666 .
O6 In1 O5 C13 0.0 . .
C4 C3 C2 C1 0.0 . .
C4 C3 C2 P1 180.0 . .
O2 P1 C2 C1 180.0 . .
O1 P1 C2 C1 58.0(2) 10_557 .
O1 P1 C2 C1 -58.0(2) . .
O2 P1 C2 C3 0.0 . .
O1 P1 C2 C3 -122.0(2) 10_557 .
O1 P1 C2 C3 122.0(2) . .
In1 O6 C13 O5 0.0 . .
In1 O6 C13 C11 180.0 . .
In1 O5 C13 O6 0.0 . .
In1 O5 C13 C11 180.0 . .
O2 In1 C13 O6 0.0 . .
O3 In1 C13 O6 180.0 . .
O1 In1 C13 O6 99.61(12) 8_556 .
O1 In1 C13 O6 -99.61(12) 15_666 .
O5 In1 C13 O6 180.0 . .
O2 In1 C13 O5 180.0 . .
O3 In1 C13 O5 0.0 . .
O1 In1 C13 O5 -80.39(12) 8_556 .
O1 In1 C13 O5 80.39(12) 15_666 .
O6 In1 C13 O5 180.0 . .
O2 In1 C13 C11 180.0 . .
O3 In1 C13 C11 0.0 . .
O1 In1 C13 C11 -80.39(12) 8_556 .
O1 In1 C13 C11 80.39(12) 15_666 .
O5 In1 C13 C11 0.0 . .
O6 In1 C13 C11 180.0 . .
O2 In1 O3 C14 180.0 . .
O1 In1 O3 C14 80.48(12) 8_556 .
O1 In1 O3 C14 -80.48(12) 15_666 .
O5 In1 O3 C14 0.0 . .
O6 In1 O3 C14 180.0 . .
C13 In1 O3 C14 0.0 . .
C11 C12 C7 C8 0.0 . .
C11 C12 C7 C6 180.0 . .
C4 C6 C7 C12 180.0 3_655 .
C5 C6 C7 C12 0.0 . .
C4 C6 C7 C8 0.0 3_655 .
C5 C6 C7 C8 180.0 . .
C8 C9 C10 C11 0.0 . .
C14 C9 C10 C11 180.0 11_557 .
C7 C12 C11 C10 0.0 . .
C7 C12 C11 C13 180.0 . .
C9 C10 C11 C12 0.0 . .
C9 C10 C11 C13 180.0 . .
O6 C13 C11 C12 0.0 . .
O5 C13 C11 C12 180.0 . .
In1 C13 C11 C12 180.0 . .
O6 C13 C11 C10 180.0 . .
O5 C13 C11 C10 0.0 . .
In1 C13 C11 C10 0.0 . .
C4 C6 C5 C1 0.0 3_655 3_655
C7 C6 C5 C1 180.0 . 3_655
In1 O3 C14 O4 0.0 . .
In1 O3 C14 C9 180.0 . 3
C3 C2 C1 C5 0.0 . 11_567
P1 C2 C1 C5 180.0 . 11_567
C10 C9 C8 C7 0.0 . .
C14 C9 C8 C7 180.0 11_557 .
C12 C7 C8 C9 0.0 . .
C6 C7 C8 C9 180.0 . .
C2 C3 C4 C6 0.0 . 11_567
O2 P1 O1 In1 42.3(5) . 15_665
O1 P1 O1 In1 169.42(14) 10_557 15_665
C2 P1 O1 In1 -75.0(5) . 15_665
