#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013066.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_7013066
loop_
_publ_author_name
'Thirumurugan, A.'
'Natarajan, Srinivasan'
_publ_section_title
;
 Synthesis and structure of a new three-dimensional indium phosphate
 with 16-membered one-dimensional channelsElectronic supplementary
 information (ESI) available: TGA analysis and 1H decoupled 31P MAS NMR
 spectrum for I. See http://www.rsc.org/suppdata/dt/b3/b303998f/
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3387
_journal_paper_doi               10.1039/b303998f
_journal_year                    2003
_chemical_formula_sum            'C2.5 H2.5 F2 In1.75 N2.5 O9 P2'
_chemical_formula_weight         512.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.091(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.569(5)
_cell_length_b                   9.7034(18)
_cell_length_c                   14.927(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2476.9(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       '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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5154
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.775438
_exptl_absorpt_correction_type   'emprical SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1926
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.166
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+11.2457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1672
_reflns_number_total             1897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303998f.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2476.9(12)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C2.50 H2.50 F2 In1.75 N2.50 O9 P2'
_cod_database_code               7013066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.78207(3) -0.5000 0.01392(4) 0.01423(18) Uani 1 2 d S . .
In2 In 0.51224(3) -0.5000 -0.23927(4) 0.01528(18) Uani 1 2 d S . .
In3 In 0.5000 -0.5000 0.0000 0.0106(2) Uani 1 4 d S . .
In4 In 0.5000 -0.5000 -0.5000 0.0187(2) Uani 1 4 d S . .
In5 In 0.5000 0.0000 -0.5000 0.0201(4) Uani 0.790(4) 4 d SP . .
P1 P 0.57746(12) -0.26007(18) -0.57434(13) 0.0360(5) Uani 1 1 d . . .
P2 P 0.62653(8) -0.29954(15) -0.03635(11) 0.0146(3) Uani 1 1 d . . .
F1 F 0.7344(3) -0.5000 -0.1433(3) 0.0262(11) Uani 1 2 d S . .
O2 O 0.7098(2) -0.3521(4) 0.0277(3) 0.0296(10) Uani 1 1 d . . .
O3 O 0.8717(2) -0.3591(4) 0.0337(3) 0.0213(9) Uani 1 1 d . . .
F4 F 0.8368(3) -0.5000 0.1796(3) 0.0260(11) Uani 1 2 d S . .
O5 O 0.5897(3) -0.3461(5) -0.1474(3) 0.0364(12) Uani 1 1 d . . .
F6 F 0.4467(2) -0.5000 -0.1619(3) 0.0196(10) Uani 1 2 d S . .
F7 F 0.5619(3) -0.5000 -0.3380(3) 0.0215(11) Uani 1 2 d S . .
O8 O 0.5630(2) -0.3389(5) -0.6682(3) 0.0350(11) Uani 1 1 d . . .
O9 O 0.5786(2) -0.3448(4) 0.0143(3) 0.0309(11) Uani 1 1 d . . .
O10 O 0.5822(2) -0.3502(4) -0.4894(3) 0.0289(10) Uani 1 1 d . . .
O11 O 0.3849(4) 0.0000 -0.5980(6) 0.076(3) Uani 1 2 d S . .
H30 H 0.3622 0.0423 -0.5727 0.114 Uiso 0.50 1 calc PR . .
O12 O 0.5180(5) -0.1467(6) -0.5979(4) 0.093(3) Uani 1 1 d . . .
O13 O 0.6593(5) -0.1949(10) -0.5310(5) 0.131(4) Uani 1 1 d . . .
H20 H 0.6662 -0.1698 -0.5785 0.196 Uiso 1 1 calc R . .
O100 O 0.7489(6) -0.5000 -0.4337(8) 0.097(3) Uani 1 2 d S . .
N1 N 0.6795(3) -0.2624(5) -0.2591(4) 0.0342(14) Uani 1 1 d . . .
H1 H 0.6738 -0.3427 -0.2347 0.051 Uiso 1 1 calc R . .
H2 H 0.6438 -0.2551 -0.3249 0.051 Uiso 1 1 calc R . .
H3 H 0.6735 -0.1939 -0.2239 0.051 Uiso 1 1 calc R . .
C1 C 0.7586(4) -0.2550(7) -0.2486(5) 0.0346(17) Uani 1 1 d . . .
H4 H 0.7969 -0.2662 -0.1768 0.041 Uiso 1 1 calc R . .
H5 H 0.7649 -0.3318 -0.2857 0.041 Uiso 1 1 calc R . .
C2 C 0.7761(4) -0.1265(7) -0.2860(5) 0.0356(17) Uani 1 1 d . . .
H6 H 0.7368 -0.1139 -0.3572 0.043 Uiso 1 1 calc R . .
H7 H 0.8262 -0.1369 -0.2839 0.043 Uiso 1 1 calc R . .
N2 N 0.7788(4) 0.0000 -0.2284(5) 0.0248(17) Uani 1 2 d S . .
H8 H 0.7380 0.0000 -0.2163 0.030 Uiso 1 2 calc SR . .
H9 H 0.8230 0.0000 -0.1675 0.030 Uiso 1 2 calc SR . .
N3 N 1.0082(4) -0.5000 -0.2136(6) 0.036(2) Uani 1 2 d S . .
H10 H 0.9917 -0.5000 -0.2807 0.054 Uiso 1 2 calc SR . .
H11 H 1.0369 -0.5749 -0.1854 0.054 Uiso 0.50 1 calc PR . .
H12 H 1.0369 -0.4251 -0.1854 0.054 Uiso 0.50 1 calc PR . .
C3 C 0.9418(6) -0.5000 -0.1966(7) 0.084(5) Uani 1 2 d SD . .
H13 H 0.9106 -0.4198 -0.2316 0.101 Uiso 0.50 1 calc PR . .
H14 H 0.9106 -0.5802 -0.2316 0.101 Uiso 0.50 1 calc PR . .
C4 C 0.9511(6) -0.5000 -0.0961(6) 0.083(5) Uani 1 2 d SD . .
N4 N 1.0000 -0.4441(14) 0.0000 0.037(4) Uani 0.50 2 d SPD . .
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
_geom_angle_publ_flag
F1 In1 O2 99.13(15) . 6_545 ?
F1 In1 O2 99.13(15) . . ?
O2 In1 O2 86.5(2) 6_545 . ?
F1 In1 O3 92.52(15) . . ?
O2 In1 O3 167.70(16) 6_545 . ?
O2 In1 O3 95.57(16) . . ?
F1 In1 O3 92.52(15) . 6_545 ?
O2 In1 O3 95.57(16) 6_545 6_545 ?
O2 In1 O3 167.70(16) . 6_545 ?
O3 In1 O3 79.9(2) . 6_545 ?
F1 In1 F4 177.70(17) . . ?
O2 In1 F4 82.53(14) 6_545 . ?
O2 In1 F4 82.53(14) . . ?
O3 In1 F4 85.72(14) . . ?
O3 In1 F4 85.72(14) 6_545 . ?
O5 In2 O5 90.9(3) 6_545 . ?
O5 In2 F6 94.62(14) 6_545 . ?
O5 In2 F6 94.62(14) . . ?
O5 In2 F7 91.44(14) 6_545 . ?
O5 In2 F7 91.44(14) . . ?
F6 In2 F7 171.35(16) . . ?
O5 In2 O8 87.33(19) 6_545 5_644 ?
O5 In2 O8 177.92(18) . 5_644 ?
F6 In2 O8 86.68(13) . 5_644 ?
F7 In2 O8 87.44(14) . 5_644 ?
O5 In2 O8 177.92(18) 6_545 2_654 ?
O5 In2 O8 87.33(19) . 2_654 ?
F6 In2 O8 86.68(13) . 2_654 ?
F7 In2 O8 87.44(14) . 2_654 ?
O8 In2 O8 94.4(3) 5_644 2_654 ?
O9 In3 O9 180.0 . 5_645 ?
O9 In3 O9 87.7(3) . 2_655 ?
O9 In3 O9 92.3(3) 5_645 2_655 ?
O9 In3 O9 92.3(3) . 6_545 ?
O9 In3 O9 87.7(3) 5_645 6_545 ?
O9 In3 O9 180.00(19) 2_655 6_545 ?
O9 In3 F6 87.36(14) . 5_645 ?
O9 In3 F6 92.64(14) 5_645 5_645 ?
O9 In3 F6 92.64(14) 2_655 5_645 ?
O9 In3 F6 87.36(14) 6_545 5_645 ?
O9 In3 F6 92.64(14) . . ?
O9 In3 F6 87.36(14) 5_645 . ?
O9 In3 F6 87.36(14) 2_655 . ?
O9 In3 F6 92.64(14) 6_545 . ?
F6 In3 F6 180.0 5_645 . ?
F7 In4 F7 179.998(1) 5_644 . ?
F7 In4 O10 94.46(14) 5_644 . ?
F7 In4 O10 85.54(14) . . ?
F7 In4 O10 85.54(14) 5_644 5_644 ?
F7 In4 O10 94.46(14) . 5_644 ?
O10 In4 O10 180.0 . 5_644 ?
F7 In4 O10 85.54(13) 5_644 2_654 ?
F7 In4 O10 94.46(13) . 2_654 ?
O10 In4 O10 93.2(2) . 2_654 ?
O10 In4 O10 86.8(2) 5_644 2_654 ?
F7 In4 O10 94.46(13) 5_644 6_545 ?
F7 In4 O10 85.54(13) . 6_545 ?
O10 In4 O10 86.8(2) . 6_545 ?
O10 In4 O10 93.2(2) 5_644 6_545 ?
O10 In4 O10 179.998(2) 2_654 6_545 ?
O11 In5 O11 179.998(1) . 5_654 ?
O11 In5 O12 90.1(3) . 6 ?
O11 In5 O12 89.9(3) 5_654 6 ?
O11 In5 O12 90.1(3) . . ?
O11 In5 O12 89.9(3) 5_654 . ?
O12 In5 O12 81.2(3) 6 . ?
O11 In5 O12 89.9(3) . 5_654 ?
O11 In5 O12 90.1(3) 5_654 5_654 ?
O12 In5 O12 98.8(3) 6 5_654 ?
O12 In5 O12 179.999(1) . 5_654 ?
O11 In5 O12 89.9(3) . 2_654 ?
O11 In5 O12 90.1(3) 5_654 2_654 ?
O12 In5 O12 180.0 6 2_654 ?
O12 In5 O12 98.8(3) . 2_654 ?
O12 In5 O12 81.2(3) 5_654 2_654 ?
O8 P1 O10 113.4(3) . . ?
O8 P1 O12 112.3(3) . . ?
O10 P1 O12 110.1(3) . . ?
O8 P1 O13 106.7(3) . . ?
O10 P1 O13 105.0(4) . . ?
O12 P1 O13 108.9(5) . . ?
O5 P2 O2 112.4(2) . . ?
O5 P2 O9 111.9(2) . . ?
O2 P2 O9 108.7(3) . . ?
O5 P2 O3 108.6(3) . 7_645 ?
O2 P2 O3 108.4(2) . 7_645 ?
O9 P2 O3 106.6(2) . 7_645 ?
P2 O2 In1 137.4(3) . . ?
P2 O3 In1 130.7(2) 7_645 . ?
P2 O5 In2 137.3(3) . . ?
In2 F6 In3 122.27(19) . . ?
In4 F7 In2 126.4(2) . . ?
P1 O8 In2 137.5(3) . 5_644 ?
P2 O9 In3 139.1(3) . . ?
P1 O10 In4 127.0(2) . . ?
In5 O11 H30 109.5 . . ?
P1 O12 In5 132.3(4) . . ?
P1 O13 H20 109.5 . . ?
C1 N1 H1 109.5 . . ?
C1 N1 H2 109.5 . . ?
H1 N1 H2 109.5 . . ?
C1 N1 H3 109.5 . . ?
H1 N1 H3 109.5 . . ?
H2 N1 H3 109.5 . . ?
C2 C1 N1 115.1(6) . . ?
C2 C1 H4 108.5 . . ?
N1 C1 H4 108.5 . . ?
C2 C1 H5 108.5 . . ?
N1 C1 H5 108.5 . . ?
H4 C1 H5 107.5 . . ?
C1 C2 N2 115.4(5) . . ?
C1 C2 H6 108.4 . . ?
N2 C2 H6 108.4 . . ?
C1 C2 H7 108.4 . . ?
N2 C2 H7 108.4 . . ?
H6 C2 H7 107.5 . . ?
C2 N2 C2 111.5(7) 6 . ?
C2 N2 H8 109.3 6 . ?
C2 N2 H8 109.3 . . ?
C2 N2 H9 109.3 6 . ?
C2 N2 H9 109.3 . . ?
H8 N2 H9 108.0 . . ?
C3 N3 H10 109.5 . . ?
C3 N3 H11 109.5 . . ?
H10 N3 H11 109.5 . . ?
C3 N3 H12 109.5 . . ?
H10 N3 H12 109.5 . . ?
H11 N3 H12 109.5 . . ?
C4 C3 N3 121.6(9) . . ?
C4 C3 H13 106.9 . . ?
N3 C3 H13 106.9 . . ?
C4 C3 H14 106.9 . . ?
N3 C3 H14 106.9 . . ?
H13 C3 H14 106.7 . . ?
N4 C4 N4 45.9(12) . 5_745 ?
N4 C4 C3 139.4(8) . . ?
N4 C4 C3 139.4(8) 5_745 . ?
N4 N4 C4 67.0(6) 5_745 5_745 ?
N4 N4 C4 67.0(6) 5_745 . ?
C4 N4 C4 134.1(12) 5_745 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 F1 2.061(4) . ?
In1 O2 2.094(4) 6_545 ?
In1 O2 2.094(4) . ?
In1 O3 2.129(4) . ?
In1 O3 2.129(4) 6_545 ?
In1 F4 2.165(5) . ?
In2 O5 2.094(4) 6_545 ?
In2 O5 2.094(4) . ?
In2 F6 2.102(4) . ?
In2 F7 2.124(4) . ?
In2 O8 2.131(4) 5_644 ?
In2 O8 2.131(4) 2_654 ?
In3 O9 2.088(4) . ?
In3 O9 2.088(4) 5_645 ?
In3 O9 2.088(4) 2_655 ?
In3 O9 2.088(4) 6_545 ?
In3 F6 2.116(4) 5_645 ?
In3 F6 2.116(4) . ?
In4 F7 2.113(4) 5_644 ?
In4 F7 2.113(4) . ?
In4 O10 2.116(4) . ?
In4 O10 2.116(4) 5_644 ?
In4 O10 2.116(4) 2_654 ?
In4 O10 2.116(4) 6_545 ?
In5 O11 2.002(7) . ?
In5 O11 2.002(7) 5_654 ?
In5 O12 2.188(5) 6 ?
In5 O12 2.188(5) . ?
In5 O12 2.188(5) 5_654 ?
In5 O12 2.188(5) 2_654 ?
P1 O8 1.498(4) . ?
P1 O10 1.506(4) . ?
P1 O12 1.513(6) . ?
P1 O13 1.541(6) . ?
P2 O5 1.519(4) . ?
P2 O2 1.522(4) . ?
P2 O9 1.528(4) . ?
P2 O3 1.540(4) 7_645 ?
O3 P2 1.540(4) 7_645 ?
O8 In2 2.131(4) 5_644 ?
O11 H30 0.8200 . ?
O13 H20 0.8201 . ?
N1 C1 1.480(7) . ?
N1 H1 0.8900 . ?
N1 H2 0.8900 . ?
N1 H3 0.8900 . ?
C1 C2 1.473(9) . ?
C1 H4 0.9700 . ?
C1 H5 0.9700 . ?
C2 N2 1.486(7) . ?
C2 H6 0.9700 . ?
C2 H7 0.9700 . ?
N2 C2 1.485(7) 6 ?
N2 H8 0.9000 . ?
N2 H9 0.9000 . ?
N3 C3 1.439(12) . ?
N3 H10 0.8900 . ?
N3 H11 0.8900 . ?
N3 H12 0.8900 . ?
C3 C4 1.422(9) . ?
C3 H13 0.9700 . ?
C3 H14 0.9700 . ?
C4 N4 1.390(8) . ?
C4 N4 1.390(8) 5_745 ?
N4 N4 1.08(3) 5_745 ?
N4 C4 1.390(8) 5_745 ?
