#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303855.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_4303855
loop_
_publ_author_name
'Padmini Ramaswamy'
'Nayana N. Hegde'
'Ramanath Prabhu'
'V. M. Vidya'
'Ayan Datta'
'Srinivasan Natarajan'
_publ_section_title
;
Synthesis, Structure, and Transformation Studies in a Family of
Inorganic-Organic Hybrid Framework Structures Based on Indium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11697
_journal_page_last               11711
_journal_paper_doi               10.1021/ic901744m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C9 H21 In2 N3 O15 P3 S0'
_chemical_formula_weight         733.84
_chemical_name_common            indiumphosphiteoxalate
_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                100.366(9)
_cell_angle_beta                 93.170(9)
_cell_angle_gamma                104.108(9)
_cell_formula_units_Z            2
_cell_length_a                   6.564(3)
_cell_length_b                   9.346(5)
_cell_length_c                   17.980(9)
_cell_measurement_reflns_used    3459
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.29
_cell_volume                     1046.6(9)
_computing_cell_refinement       SMART
_computing_data_collection       SMART(Bruker,2000)
_computing_data_reduction        SAINT(Bruker,2000)
_computing_molecular_graphics    SIR92(Altomareetal.,1993)
_computing_publication_material  PLATON(Spek,1990)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92(Altomareetal.,1993)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  BrukerSMARTCCDareadetector
_diffrn_measurement_method       \fand\wscans
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9214
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  0.8242
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS;Sheldrick,1996)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.912
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0891
_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)+(0.0000P)²+58.5455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                2809
_reflns_number_total             3459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901744m_si_003_1.cif
_cod_data_source_block           compoundV
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303855
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
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.41246(16) 0.04229(12) 0.34741(6) 0.014 Uani 1 1 d . . .
In2 In -0.23663(16) -0.33903(12) 0.23184(6) 0.013 Uani 1 1 d . . .
P1 P 0.2812(7) -0.2690(5) 0.2086(3) 0.022 Uani 1 1 d . . .
H1 H 0.2992 -0.2729 0.1546 0.026 Uiso 1 1 calc R . .
P2 P -0.1009(6) -0.0245(5) 0.3678(2) 0.017 Uani 1 1 d . . .
H2 H -0.1301 -0.0236 0.4207 0.020 Uiso 1 1 calc R . .
P3 P 0.5063(6) 0.3842(4) 0.3140(2) 0.015 Uani 1 1 d . . .
H3 H 0.3821 0.4090 0.2923 0.017 Uiso 1 1 calc R . .
O1 O 0.4784(19) 0.2143(13) 0.2856(7) 0.026 Uani 1 1 d . . .
O2 O 0.1206(16) 0.0787(12) 0.3716(8) 0.024 Uani 1 1 d . . .
O3 O 0.7308(19) 0.0363(15) 0.3326(7) 0.029 Uani 1 1 d . . .
O4 O 0.287(3) -0.1088(13) 0.2417(7) 0.041 Uani 1 1 d . . .
O5 O 0.5377(19) 0.1679(12) 0.4678(7) 0.025 Uani 1 1 d . . .
O6 O 0.3860(17) -0.1318(12) 0.4184(6) 0.018 Uani 1 1 d . . .
O7 O 0.6983(18) 0.4677(13) 0.2794(6) 0.021 Uani 1 1 d . . .
O8 O 0.4454(18) -0.3369(15) 0.2390(8) 0.032 Uani 1 1 d . . .
O9 O 0.067(2) -0.3756(16) 0.2114(8) 0.037 Uani 1 1 d . . .
O10 O -0.2119(19) -0.1795(14) 0.1534(7) 0.027 Uani 1 1 d . . .
O11 O -0.3160(18) -0.4810(13) 0.1170(7) 0.024 Uani 1 1 d . . .
O12 O -0.108(2) -0.1859(13) 0.3339(7) 0.029 Uani 1 1 d . . .
O13 O 0.511(2) 0.4241(13) 0.3983(7) 0.027 Uani 1 1 d . . .
O14 O -0.231(2) -0.4667(15) 0.0000(7) 0.035 Uani 1 1 d . . .
O15 O -0.204(3) -0.1649(17) 0.0308(8) 0.054 Uani 1 1 d . . .
N2 N 0.754(3) 0.1163(17) 0.1781(8) 0.031 Uani 1 1 d . . .
H2A H 0.6753 0.1069 0.2171 0.038 Uiso 1 1 calc R . .
H2B H 0.7735 0.0252 0.1591 0.038 Uiso 1 1 calc R . .
N3 N 0.974(3) 0.3124(18) 0.0894(8) 0.032 Uani 1 1 d . . .
H3A H 1.0573 0.3342 0.0526 0.038 Uiso 1 1 calc R . .
H3B H 0.9450 0.3979 0.1122 0.038 Uiso 1 1 calc R . .
C2 C 0.196(3) 0.483(2) 0.4795(10) 0.024 Uani 1 1 d . . .
H2C H 0.2858 0.4355 0.4477 0.029 Uiso 1 1 calc R . .
H2D H 0.2876 0.5623 0.5181 0.029 Uiso 1 1 calc R . .
C3 C 0.067(3) 0.373(2) 0.5160(13) 0.040 Uani 1 1 d . . .
H3C H 0.1567 0.3310 0.5459 0.049 Uiso 1 1 calc R . .
H3D H -0.0216 0.2916 0.4778 0.049 Uiso 1 1 calc R . .
C1 C -0.260(3) -0.4107(19) 0.0627(11) 0.027 Uani 1 1 d . . .
N1 N 0.071(3) 0.551(2) 0.4324(10) 0.063 Uani 1 1 d . . .
H1A H -0.0111 0.4794 0.3950 0.076 Uiso 1 1 calc R . .
H1B H 0.1565 0.6193 0.4110 0.076 Uiso 1 1 calc R . .
C4 C -0.224(3) -0.237(2) 0.0818(10) 0.027 Uani 1 1 d . . .
C6 C 0.637(3) 0.165(2) 0.1179(11) 0.034 Uani 1 1 d . . .
H6A H 0.5930 0.2535 0.1402 0.041 Uiso 1 1 calc R . .
H6B H 0.5113 0.0855 0.0969 0.041 Uiso 1 1 calc R . .
C8 C 1.087(3) 0.257(2) 0.1447(10) 0.031 Uani 1 1 d . . .
H8A H 1.2167 0.3327 0.1656 0.038 Uiso 1 1 calc R . .
H8B H 1.1249 0.1675 0.1196 0.038 Uiso 1 1 calc R . .
C7 C 0.774(3) 0.200(2) 0.0546(10) 0.037 Uani 1 1 d . . .
H7A H 0.8041 0.1093 0.0278 0.044 Uiso 1 1 calc R . .
H7B H 0.7007 0.2411 0.0185 0.044 Uiso 1 1 calc R . .
C5 C 0.960(3) 0.2204(19) 0.2068(9) 0.025 Uani 1 1 d . . .
H5A H 1.0358 0.1757 0.2401 0.030 Uiso 1 1 calc R . .
H5B H 0.9392 0.3124 0.2363 0.030 Uiso 1 1 calc R . .
C15 C 0.546(2) 0.0842(16) 0.5124(8) 0.013 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'
S S 0.1246 0.1234 '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
O2 In1 O1 93.1(5) . . ?
O2 In1 O3 171.8(5) . . ?
O1 In1 O3 83.6(5) . . ?
O2 In1 O4 93.6(5) . . ?
O1 In1 O4 87.2(4) . . ?
O3 In1 O4 93.8(6) . . ?
O2 In1 O6 92.8(5) . . ?
O1 In1 O6 172.7(4) . . ?
O3 In1 O6 90.0(4) . . ?
O4 In1 O6 96.8(4) . . ?
O2 In1 O5 87.2(5) . . ?
O1 In1 O5 102.2(4) . . ?
O3 In1 O5 86.1(5) . . ?
O4 In1 O5 170.6(4) . . ?
O6 In1 O5 73.8(4) . . ?
O7 In2 O8 87.5(5) 1_445 1_455 ?
O7 In2 O12 96.2(4) 1_445 . ?
O8 In2 O12 98.0(5) 1_455 . ?
O7 In2 O9 88.4(5) 1_445 . ?
O8 In2 O9 170.5(5) 1_455 . ?
O12 In2 O9 91.0(5) . . ?
O7 In2 O11 90.1(4) 1_445 . ?
O8 In2 O11 90.9(5) 1_455 . ?
O12 In2 O11 169.3(5) . . ?
O9 In2 O11 80.5(5) . . ?
O7 In2 O10 164.3(4) 1_445 . ?
O8 In2 O10 89.1(5) 1_455 . ?
O12 In2 O10 99.4(5) . . ?
O9 In2 O10 92.5(5) . . ?
O11 In2 O10 74.7(4) . . ?
O4 P1 O8 118.8(9) . . ?
O4 P1 O9 112.1(9) . . ?
O8 P1 O9 107.0(7) . . ?
O12 P2 O3 115.0(8) . 1_455 ?
O12 P2 O2 111.4(7) . . ?
O3 P2 O2 112.5(7) 1_455 . ?
O13 P3 O7 116.0(7) . . ?
O13 P3 O1 112.0(7) . . ?
O7 P3 O1 107.4(7) . . ?
P3 O1 In1 128.3(7) . . ?
P2 O2 In1 134.0(6) . . ?
P2 O3 In1 137.8(8) 1_655 . ?
P1 O4 In1 135.1(9) . . ?
C15 O5 In1 113.2(10) . . ?
C15 O6 In1 115.9(9) 2_656 . ?
P3 O7 In2 134.0(7) . 1_665 ?
P1 O8 In2 140.9(8) . 1_655 ?
P1 O9 In2 132.7(9) . . ?
C4 O10 In2 116.4(11) . . ?
C1 O11 In2 114.5(11) . . ?
P2 O12 In2 136.4(8) . . ?
C5 N2 C6 113.6(14) . . ?
C8 N3 C7 111.8(14) . . ?
C3 C2 N1 112.8(16) . . ?
C2 C3 N1 109.2(15) . 2_566 ?
O14 C1 O11 126.3(16) . . ?
O14 C1 C4 117.6(15) . . ?
O11 C1 C4 116.1(17) . . ?
C2 N1 C3 107.9(15) . 2_566 ?
O15 C4 O10 125.4(18) . . ?
O15 C4 C1 119.9(17) . . ?
O10 C4 C1 114.7(15) . . ?
N2 C6 C7 111.0(15) . . ?
N3 C8 C5 111.8(15) . . ?
N3 C7 C6 108.3(15) . . ?
N2 C5 C8 111.7(15) . . ?
O5 C15 O6 123.0(14) . 2_656 ?
O5 C15 C15 120.4(17) . 2_656 ?
O6 C15 C15 116.3(16) 2_656 2_656 ?
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 O2 2.081(11) . ?
In1 O1 2.089(12) . ?
In1 O3 2.134(11) . ?
In1 O4 2.139(13) . ?
In1 O6 2.222(10) . ?
In1 O5 2.271(12) . ?
In2 O7 2.097(11) 1_445 ?
In2 O8 2.103(11) 1_455 ?
In2 O12 2.103(12) . ?
In2 O9 2.144(14) . ?
In2 O11 2.203(12) . ?
In2 O10 2.215(12) . ?
P1 O4 1.499(12) . ?
P1 O8 1.502(12) . ?
P1 O9 1.520(14) . ?
P2 O12 1.511(12) . ?
P2 O3 1.517(12) 1_455 ?
P2 O2 1.527(11) . ?
P3 O13 1.491(12) . ?
P3 O7 1.538(12) . ?
P3 O1 1.540(12) . ?
O3 P2 1.517(12) 1_655 ?
O5 C15 1.225(18) . ?
O6 C15 1.261(18) 2_656 ?
O7 In2 2.097(11) 1_665 ?
O8 In2 2.103(11) 1_655 ?
O10 C4 1.29(2) . ?
O11 C1 1.29(2) . ?
O14 C1 1.20(2) . ?
O15 C4 1.22(2) . ?
N2 C5 1.46(2) . ?
N2 C6 1.49(2) . ?
N3 C8 1.45(2) . ?
N3 C7 1.49(3) . ?
C2 C3 1.45(3) . ?
C2 N1 1.47(3) . ?
C3 N1 1.54(3) 2_566 ?
C1 C4 1.56(2) . ?
N1 C3 1.54(3) 2_566 ?
C6 C7 1.52(3) . ?
C8 C5 1.47(2) . ?
C15 O6 1.261(18) 2_656 ?
C15 C15 1.51(3) 2_656 ?
