#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:45:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179076 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303856.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_4303856
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            'C6 H7 In4 N0 O26 P5'
_chemical_formula_weight         1109.25
_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                100.972(2)
_cell_angle_beta                 95.0650(10)
_cell_angle_gamma                105.0530(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0674(3)
_cell_length_b                   10.0060(4)
_cell_length_c                   20.4432(9)
_cell_measurement_reflns_used    5275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      1.03
_cell_volume                     1547.87(11)
_computing_cell_refinement       SMART
_computing_data_collection       SMART(Bruker,2000)
_computing_data_reduction        SAINT(Bruker,2000)
_computing_molecular_graphics    Ortep3forWindows(Farrugia,1997)andCAMERON
_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 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21087
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_T_max  0.8269
_exptl_absorpt_correction_T_min  0.6208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS;Sheldrick,1996)
_exptl_crystal_colour            needlelike
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.992
_refine_diff_density_min         -3.325
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+29.9850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                5152
_reflns_number_total             5275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901744m_si_003_2.cif
_cod_data_source_block           compoundVI
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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               4303856
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
H22A H -0.038(15) 0.403(13) 0.771(7) 0.07(5) Uiso 1 1 d D . .
H22B H -0.216(5) 0.306(12) 0.775(6) 0.05(4) Uiso 1 1 d D . .
In1 In 0.11547(7) 0.46939(5) 0.62531(3) 0.01437(15) Uani 1 1 d . . .
In2 In 0.90401(7) 0.90585(5) 0.66927(3) 0.01538(15) Uani 1 1 d . . .
In3 In -0.34891(7) 0.68307(6) 0.82015(3) 0.01781(15) Uani 1 1 d . . .
In4 In 0.02231(7) 0.36439(6) 0.88908(3) 0.01840(15) Uani 1 1 d . . .
P1 P -0.2464(3) 0.5419(2) 0.95330(10) 0.0188(4) Uani 1 1 d . . .
P2 P 0.0101(3) 0.6796(2) 0.75263(10) 0.0201(4) Uani 1 1 d . . .
P3 P -0.0232(3) 0.6793(2) 0.53957(10) 0.0161(4) Uani 1 1 d . . .
P4 P 0.4858(3) 0.7403(2) 0.67197(11) 0.0252(5) Uani 1 1 d . . .
P5 P 0.8300(6) 1.0212(3) 0.83257(13) 0.0657(12) Uani 1 1 d . . .
H5 H 0.7132 1.0336 0.8297 0.079 Uiso 1 1 calc R . .
O1 O 0.3623(8) 0.6063(7) 0.6301(3) 0.0343(15) Uani 1 1 d . . .
O2 O -0.0518(8) 0.5735(6) 0.5845(3) 0.0232(12) Uani 1 1 d . . .
O3 O 0.0794(9) 0.5550(6) 0.7248(3) 0.0271(13) Uani 1 1 d . . .
O4 O 0.1453(8) 0.3761(6) 0.5261(3) 0.0261(13) Uani 1 1 d . . .
O5 O -0.1132(8) 0.2887(6) 0.6189(3) 0.0260(13) Uani 1 1 d . . .
O6 O 0.2179(7) 0.3112(6) 0.6648(3) 0.0209(12) Uani 1 1 d . . .
O7 O 0.6554(8) 0.7649(7) 0.6426(3) 0.0318(14) Uani 1 1 d . . .
O8 O 0.8573(12) 1.0081(7) 0.7634(3) 0.0453(19) Uani 1 1 d . . .
O9 O -0.0361(9) 0.8241(6) 0.5745(3) 0.0252(13) Uani 1 1 d . . .
O10 O 0.0576(8) 0.8004(6) 0.7167(3) 0.0278(13) Uani 1 1 d . . .
O11 O -0.1918(7) 0.0652(6) 0.6296(3) 0.0237(12) Uani 1 1 d . . .
O12 O 0.1368(7) 0.0900(6) 0.6797(3) 0.0212(12) Uani 1 1 d . . .
O13 O -0.1978(10) 0.8910(6) 0.8610(3) 0.0359(16) Uani 1 1 d . . .
O14 O -0.1832(9) 0.6254(7) 0.7548(3) 0.0356(16) Uani 1 1 d . . .
O15 O -0.2195(9) 0.6326(7) 0.9017(3) 0.0348(15) Uani 1 1 d . . .
O16 O 0.5063(9) 0.7430(8) 0.7458(3) 0.0360(16) Uani 1 1 d . . .
O17 O -0.5264(8) 0.4671(6) 0.8001(3) 0.0281(14) Uani 1 1 d . . .
O18 O -0.5656(8) 0.7051(6) 0.8764(3) 0.0257(13) Uani 1 1 d . . .
O19 O -0.1707(9) 0.4184(7) 0.9391(3) 0.0307(14) Uani 1 1 d . . .
O20 O -0.0742(10) 0.1475(6) 0.8832(3) 0.0373(17) Uani 1 1 d . . .
O21 O 0.1840(9) 0.3681(7) 0.9760(3) 0.0324(15) Uani 1 1 d . . .
O22 O -0.1102(10) 0.3496(8) 0.7898(3) 0.0387(17) Uani 1 1 d D . .
O23 O 0.1770(7) 0.5831(6) 0.8947(3) 0.0217(12) Uani 1 1 d . . .
O24 O 0.2364(9) 0.3403(6) 0.8316(3) 0.0287(14) Uani 1 1 d . . .
C1 C -0.6845(10) 0.5935(8) 0.8701(4) 0.0178(16) Uani 1 1 d . . .
C2 C -0.6555(10) 0.4552(8) 0.8300(4) 0.0191(16) Uani 1 1 d . . .
C3 C -0.0817(11) 0.1823(8) 0.6349(4) 0.0180(16) Uani 1 1 d . . .
C4 C 0.1073(10) 0.1953(8) 0.6624(4) 0.0155(15) Uani 1 1 d . . .
O100 O -0.4304(13) 0.2219(13) 0.7316(6) 0.079(3) Uani 1 1 d . . .
C20 C -0.434(2) 1.0508(15) 0.9879(8) 0.072(4) Uani 1 1 d . . .
O201 O 0.470(2) 0.923(2) 0.4980(9) 0.064(6) Uani 0.47 1 d P . .
O200 O 0.520(2) 0.842(2) 0.4380(10) 0.086(7) Uani 0.53 1 d P . .
C21 C -0.047(3) 1.102(2) 1.0240(10) 0.092(5) Uiso 1 1 d . . .
H1 H -0.439(12) 0.481(9) 0.942(4) 0.02(2) Uiso 1 1 d . . .
H2 H 0.078(14) 0.728(11) 0.813(5) 0.03(3) Uiso 1 1 d . . .
H3 H 0.142(12) 0.696(10) 0.522(5) 0.02(2) Uiso 1 1 d . . .
H4 H 0.412(12) 0.845(10) 0.661(5) 0.02(2) 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'
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
O1 In1 O2 103.7(3) . . ?
O1 In1 O4 86.1(3) . . ?
O2 In1 O4 89.6(2) . . ?
O1 In1 O3 95.8(3) . . ?
O2 In1 O3 91.0(2) . . ?
O4 In1 O3 177.8(2) . . ?
O1 In1 O5 167.1(3) . . ?
O2 In1 O5 87.9(2) . . ?
O4 In1 O5 88.5(2) . . ?
O3 In1 O5 89.4(2) . . ?
O1 In1 O6 93.1(3) . . ?
O2 In1 O6 163.1(2) . . ?
O4 In1 O6 90.0(2) . . ?
O3 In1 O6 88.9(2) . . ?
O5 In1 O6 75.2(2) . . ?
O7 In2 O9 89.1(3) . 1_655 ?
O7 In2 O10 106.4(3) . 1_655 ?
O9 In2 O10 91.1(2) 1_655 1_655 ?
O7 In2 O8 95.2(3) . . ?
O9 In2 O8 174.4(3) 1_655 . ?
O10 In2 O8 91.2(3) 1_655 . ?
O7 In2 O11 89.3(2) . 1_665 ?
O9 In2 O11 91.3(2) 1_655 1_665 ?
O10 In2 O11 164.2(2) 1_655 1_665 ?
O8 In2 O11 85.1(3) . 1_665 ?
O7 In2 O12 163.8(2) . 1_665 ?
O9 In2 O12 87.8(2) 1_655 1_665 ?
O10 In2 O12 89.6(2) 1_655 1_665 ?
O8 In2 O12 87.0(3) . 1_665 ?
O11 In2 O12 74.9(2) 1_665 1_665 ?
O14 In3 O13 97.4(3) . . ?
O14 In3 O15 93.0(3) . . ?
O13 In3 O15 85.1(3) . . ?
O14 In3 O16 93.1(3) . 1_455 ?
O13 In3 O16 93.2(3) . 1_455 ?
O15 In3 O16 173.9(3) . 1_455 ?
O14 In3 O17 93.7(2) . . ?
O13 In3 O17 166.9(2) . . ?
O15 In3 O17 87.5(3) . . ?
O16 In3 O17 93.0(3) 1_455 . ?
O14 In3 O18 168.1(2) . . ?
O13 In3 O18 94.0(3) . . ?
O15 In3 O18 91.4(3) . . ?
O16 In3 O18 82.8(2) 1_455 . ?
O17 In3 O18 75.4(2) . . ?
O19 In4 O20 94.8(3) . . ?
O19 In4 O21 95.6(3) . . ?
O20 In4 O21 86.0(3) . . ?
O19 In4 O22 94.4(3) . . ?
O20 In4 O22 92.9(3) . . ?
O21 In4 O22 169.9(3) . . ?
O19 In4 O23 95.9(2) . . ?
O20 In4 O23 167.9(3) . . ?
O21 In4 O23 87.4(2) . . ?
O22 In4 O23 91.8(2) . . ?
O19 In4 O24 170.9(2) . . ?
O20 In4 O24 93.8(3) . . ?
O21 In4 O24 87.8(3) . . ?
O22 In4 O24 82.2(3) . . ?
O23 In4 O24 75.7(2) . . ?
O19 P1 O15 113.1(4) . . ?
O19 P1 O21 112.7(4) . 2_567 ?
O15 P1 O21 110.9(4) . 2_567 ?
O10 P2 O14 113.9(4) . . ?
O10 P2 O3 113.2(4) . . ?
O14 P2 O3 109.5(4) . . ?
O4 P3 O2 111.7(4) 2_566 . ?
O4 P3 O9 110.6(3) 2_566 . ?
O2 P3 O9 112.4(3) . . ?
O1 P4 O16 113.5(4) . . ?
O1 P4 O7 107.9(4) . . ?
O16 P4 O7 114.2(4) . . ?
O8 P5 O20 120.6(5) . 1_665 ?
O8 P5 O13 118.0(4) . 1_655 ?
O20 P5 O13 111.1(4) 1_665 1_655 ?
P4 O1 In1 141.6(4) . . ?
P3 O2 In1 131.5(4) . . ?
P2 O3 In1 131.3(3) . . ?
P3 O4 In1 133.2(4) 2_566 . ?
C3 O5 In1 115.1(5) . . ?
C4 O6 In1 114.9(5) . . ?
P4 O7 In2 136.6(4) . . ?
P5 O8 In2 155.8(5) . . ?
P3 O9 In2 134.0(3) . 1_455 ?
P2 O10 In2 131.6(4) . 1_455 ?
C3 O11 In2 115.4(5) . 1_445 ?
C4 O12 In2 114.8(5) . 1_445 ?
P5 O13 In3 130.6(4) 1_455 . ?
P2 O14 In3 134.1(4) . . ?
P1 O15 In3 142.9(4) . . ?
P4 O16 In3 141.7(5) . 1_655 ?
C2 O17 In3 114.8(5) . . ?
C1 O18 In3 114.8(5) . . ?
P1 O19 In4 138.3(4) . . ?
P5 O20 In4 137.7(4) 1_445 . ?
P1 O21 In4 138.7(4) 2_567 . ?
C1 O23 In4 114.6(5) 1_655 . ?
C2 O24 In4 114.5(5) 1_655 . ?
O18 C1 O23 125.5(7) . 1_455 ?
O18 C1 C2 116.9(7) . . ?
O23 C1 C2 117.5(7) 1_455 . ?
O17 C2 O24 125.6(8) . 1_455 ?
O17 C2 C1 117.5(7) . . ?
O24 C2 C1 116.9(7) 1_455 . ?
O5 C3 O11 125.0(8) . . ?
O5 C3 C4 117.6(7) . . ?
O11 C3 C4 117.4(7) . . ?
O12 C4 O6 125.9(7) . . ?
O12 C4 C3 117.2(7) . . ?
O6 C4 C3 116.9(7) . . ?
O201 O201 O200 111.1(19) 2_676 . ?
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 O1 2.085(6) . ?
In1 O2 2.113(6) . ?
In1 O4 2.127(6) . ?
In1 O3 2.127(6) . ?
In1 O5 2.196(6) . ?
In1 O6 2.211(5) . ?
In2 O7 2.086(6) . ?
In2 O9 2.103(6) 1_655 ?
In2 O10 2.109(6) 1_655 ?
In2 O8 2.114(6) . ?
In2 O11 2.196(6) 1_665 ?
In2 O12 2.224(5) 1_665 ?
In3 O14 2.080(6) . ?
In3 O13 2.087(6) . ?
In3 O15 2.101(6) . ?
In3 O16 2.106(6) 1_455 ?
In3 O17 2.200(6) . ?
In3 O18 2.210(6) . ?
In4 O19 2.066(6) . ?
In4 O20 2.083(6) . ?
In4 O21 2.098(6) . ?
In4 O22 2.169(7) . ?
In4 O23 2.195(6) . ?
In4 O24 2.211(6) . ?
P1 O19 1.507(7) . ?
P1 O15 1.512(6) . ?
P1 O21 1.515(6) 2_567 ?
P2 O10 1.515(6) . ?
P2 O14 1.520(7) . ?
P2 O3 1.529(6) . ?
P3 O4 1.510(6) 2_566 ?
P3 O2 1.516(6) . ?
P3 O9 1.522(6) . ?
P4 O1 1.498(6) . ?
P4 O16 1.498(7) . ?
P4 O7 1.524(7) . ?
P5 O8 1.437(7) . ?
P5 O20 1.455(7) 1_665 ?
P5 O13 1.498(7) 1_655 ?
O4 P3 1.510(6) 2_566 ?
O5 C3 1.250(10) . ?
O6 C4 1.256(10) . ?
O9 In2 2.103(6) 1_455 ?
O10 In2 2.109(6) 1_455 ?
O11 C3 1.251(10) . ?
O11 In2 2.196(6) 1_445 ?
O12 C4 1.246(10) . ?
O12 In2 2.224(5) 1_445 ?
O13 P5 1.498(7) 1_455 ?
O16 In3 2.106(6) 1_655 ?
O17 C2 1.245(10) . ?
O18 C1 1.245(10) . ?
O20 P5 1.455(7) 1_445 ?
O21 P1 1.515(6) 2_567 ?
O23 C1 1.254(10) 1_655 ?
O24 C2 1.258(10) 1_655 ?
C1 O23 1.254(10) 1_455 ?
C1 C2 1.552(11) . ?
C2 O24 1.258(10) 1_455 ?
C3 C4 1.541(11) . ?
C20 C20 1.46(3) 2_477 ?
O201 O201 1.48(4) 2_676 ?
O201 O200 1.48(3) . ?
