#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:34:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179977 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/71/7027127.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027127
loop_
_publ_author_name
'Huang, Yuh-Feng'
'Lii, Kwang-Hwa'
_publ_section_title
;
 Organically templated inorganic/organic hybrid materials: hydrothermal
 synthesis and structural characterization of
 [C4H12N2][In2(C2O4)(HPO4)3]·H2O
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4085
_journal_paper_doi               10.1039/a807345g
_journal_year                    1998
_chemical_formula_sum            'C6 H17 In2 N2 O17 P3'
_chemical_formula_weight         711.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5052(2)
_cell_length_b                   17.5005(2)
_cell_length_c                   8.1811(2)
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    293(2)
_cell_volume                     887.50(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Seimens Smart CCD'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5228
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.663
_exptl_crystal_description       bladed
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.12mm
_exptl_crystal_size_mid          0.05mm
_exptl_crystal_size_min          0.01mm
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_coef       0.0060(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.999
_refine_ls_goodness_of_fit_obs   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_restrained_S_obs      1.008
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1012
_refine_ls_wR_factor_obs         0.0944
_reflns_number_observed          3151
_reflns_number_total             3644
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807345Gsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7027127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
In1 In 0.25563(11) 0.0025 0.77951(8) 0.0102(2) Uani 1 d
In2 In -0.11908(10) 0.14147(5) 0.12599(8) 0.0104(2) Uani 1 d
P1 P -0.2639(4) 0.0474(2) 0.7570(3) 0.0094(6) Uani 1 d
P2 P -0.6060(4) 0.0913(2) 0.1582(4) 0.0117(6) Uani 1 d
P3 P 0.0705(4) -0.16326(14) 0.8707(3) 0.0122(5) Uani 1 d
O1 O -0.4482(11) -0.0117(4) 0.7273(9) 0.013(2) Uani 1 d
O2 O -0.0468(10) 0.0066(6) 0.8324(8) 0.0156(15) Uani 1 d
O3 O -0.2919(11) 0.1127(4) 0.8717(8) 0.0129(15) Uani 1 d
O4 O -0.2707(12) 0.0824(4) 0.5814(9) 0.016(2) Uani 1 d
O5 O -0.5934(11) 0.0282(4) 0.0322(9) 0.014(2) Uani 1 d
O6 O -0.5809(11) 0.0526(4) 0.3331(8) 0.015(2) Uani 1 d
O7 O -0.8132(10) 0.1367(5) 0.0928(8) 0.0150(15) Uani 1 d
O8 O -0.4222(11) 0.1493(5) 0.1763(8) 0.015(2) Uani 1 d
O9 O 0.2383(11) -0.1191(4) 0.8151(9) 0.016(2) Uani 1 d
O10 O -0.1386(12) -0.1703(4) 0.7225(9) 0.022(2) Uani 1 d
O11 O 0.0172(15) -0.1193(5) 1.0212(10) 0.022(2) Uani 1 d
O12 O 0.1618(12) -0.2402(4) 0.9470(9) 0.015(2) Uani 1 d
O13 O 0.2115(11) 0.1145(4) 0.6509(9) 0.0121(15) Uani 1 d
O14 O 0.0451(12) 0.1702(4) 0.4014(9) 0.016(2) Uani 1 d
O15 O 0.0818(12) -0.0245(4) 0.5083(9) 0.015(2) Uani 1 d
O16 O -0.0731(12) 0.0307(4) 0.2562(8) 0.016(2) Uani 1 d
C1 C 0.1028(16) 0.1133(6) 0.4952(13) 0.011(2) Uani 1 d
C2 C 0.0322(16) 0.0334(6) 0.4121(14) 0.014(2) Uani 1 d
N1 N -0.4315(20) -0.0998(6) 0.3943(14) 0.040(3) Uani 1 d
N2 N -0.4678(17) -0.2531(5) 0.2523(12) 0.027(2) Uani 1 d
C3 C -0.6175(21) -0.1517(8) 0.3977(17) 0.038(3) Uani 1 d
C4 C -0.5506(21) -0.2349(6) 0.4000(15) 0.026(3) Uani 1 d
C5 C -0.2769(21) -0.2040(7) 0.2605(16) 0.033(3) Uani 1 d
C6 C -0.3457(24) -0.1190(8) 0.2491(17) 0.039(3) Uani 1 d
OW1 O -0.4366(14) -0.2103(5) 0.8276(13) 0.042(2) Uani 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'
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'
N N 0.0061 0.0033 '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'
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
O5 In1 O1 92.4(3) 1_656 1_655
O5 In1 O2 88.7(3) 1_656 .
O1 In1 O2 175.1(4) 1_655 .
O5 In1 O9 96.2(3) 1_656 .
O1 In1 O9 90.0(3) 1_655 .
O2 In1 O9 85.2(3) . .
O5 In1 O13 103.9(3) 1_656 .
O1 In1 O13 90.2(3) 1_655 .
O2 In1 O13 94.2(3) . .
O9 In1 O13 159.8(3) . .
O5 In1 O15 178.0(3) 1_656 .
O1 In1 O15 89.5(3) 1_655 .
O2 In1 O15 89.3(3) . .
O9 In1 O15 83.8(3) . .
O13 In1 O15 76.0(2) . .
O7 In2 O3 96.1(3) 1_655 1_554
O7 In2 O8 176.2(3) 1_655 .
O3 In2 O8 87.6(3) 1_554 .
O7 In2 O12 92.9(3) 1_655 2_556
O3 In2 O12 88.3(3) 1_554 2_556
O8 In2 O12 86.7(3) . 2_556
O7 In2 O16 91.9(3) 1_655 .
O3 In2 O16 102.8(3) 1_554 .
O8 In2 O16 87.8(3) . .
O12 In2 O16 167.3(3) 2_556 .
O7 In2 O14 87.5(3) 1_655 .
O3 In2 O14 176.2(3) 1_554 .
O8 In2 O14 88.7(3) . .
O12 In2 O14 92.6(3) 2_556 .
O16 In2 O14 75.9(3) . .
O3 P1 O2 111.6(4) . .
O3 P1 O1 111.5(4) . .
O2 P1 O1 109.1(5) . .
O3 P1 O4 107.4(4) . .
O2 P1 O4 108.7(4) . .
O1 P1 O4 108.4(4) . .
O7 P2 O5 111.4(4) . .
O7 P2 O8 105.6(5) . .
O5 P2 O8 110.0(4) . .
O7 P2 O6 112.9(4) . .
O5 P2 O6 107.2(4) . .
O8 P2 O6 109.8(4) . .
O9 P3 O12 110.2(4) . .
O9 P3 O10 110.6(4) . .
O12 P3 O10 113.3(4) . .
O9 P3 O11 109.5(4) . .
O12 P3 O11 105.2(4) . .
O10 P3 O11 107.8(4) . .
P1 O1 In1 127.0(4) . 1_455
P1 O2 In1 136.4(5) . .
P1 O3 In2 131.4(4) . 1_556
P2 O5 In1 136.9(4) . 1_454
P2 O7 In2 139.0(5) . 1_455
P2 O8 In2 132.3(5) . .
P3 O9 In1 128.0(4) . .
P3 O12 In2 137.3(4) . 2_546
C1 O13 In1 115.0(6) . .
C1 O14 In2 113.8(6) . .
C2 O15 In1 114.1(6) . .
C2 O16 In2 114.4(7) . .
O14 C1 O13 125.8(9) . .
O14 C1 C2 117.0(8) . .
O13 C1 C2 117.2(8) . .
O16 C2 O15 124.1(9) . .
O16 C2 C1 118.4(8) . .
O15 C2 C1 117.5(8) . .
C6 N1 C3 111.8(10) . .
C5 N2 C4 109.8(9) . .
C4 C3 N1 110.3(10) . .
N2 C4 C3 111.4(10) . .
N2 C5 C6 109.2(11) . .
N1 C6 C5 109.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O5 2.052(7) 1_656
In1 O1 2.111(7) 1_655
In1 O2 2.140(6) .
In1 O9 2.155(7) .
In1 O13 2.201(7) .
In1 O15 2.214(7) .
In2 O7 2.089(6) 1_655
In2 O3 2.104(6) 1_554
In2 O8 2.137(7) .
In2 O12 2.150(7) 2_556
In2 O16 2.188(7) .
In2 O14 2.239(7) .
P1 O3 1.524(7) .
P1 O2 1.535(8) .
P1 O1 1.546(7) .
P1 O4 1.550(7) .
P2 O7 1.517(8) .
P2 O5 1.529(7) .
P2 O8 1.541(8) .
P2 O6 1.546(7) .
P3 O9 1.516(7) .
P3 O12 1.527(7) .
P3 O10 1.528(7) .
P3 O11 1.577(8) .
O1 In1 2.111(7) 1_455
O3 In2 2.104(6) 1_556
O5 In1 2.052(7) 1_454
O7 In2 2.089(6) 1_455
O12 In2 2.150(7) 2_546
O13 C1 1.255(12) .
O14 C1 1.243(11) .
O15 C2 1.264(12) .
O16 C2 1.252(12) .
C1 C2 1.561(12) .
N1 C6 1.50(2) .
N1 C3 1.52(2) .
N2 C5 1.50(2) .
N2 C4 1.498(15) .
C3 C4 1.52(2) .
C5 C6 1.55(2) .
