#------------------------------------------------------------------------------
#$Date: 2021-05-26 11:42:17 +0300 (Wed, 26 May 2021) $
#$Revision: 265504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/28/1562879.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_1562879
loop_
_publ_author_name
'Broach, Robert W.'
'Bedard, Robert L.'
'King, Lisa M.'
'Pluth, Joseph J.'
'Smith, Joseph V.'
'Kirchner, Richard M.'
_publ_section_title
;
 Crystal structure and chemistry of a complex indium phosphate framework
 material, (ethylenediammonium)In3P3O12(OH)2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              341
_journal_page_last               348
_journal_paper_doi               10.1016/j.jssc.2012.06.007
_journal_volume                  196
_journal_year                    2012
_chemical_formula_moiety         '(H10 N2 C2), In3 P3 O12 (O H)2'
_chemical_formula_sum            'C2 H12 In3 N2 O14 P3'
_chemical_formula_weight         725.5
_chemical_name_common            RIPS-4
_chemical_name_systematic        'ethylenediammonium indium phosphate'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_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                 120.922(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.662(4)
_cell_length_b                   6.6000(16)
_cell_length_c                   12.573(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1328.5(5)
_computing_cell_refinement       'Bruker SAINTPLUS'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Shape Software ATOMS'
_computing_publication_material  'Bruker SHELXTL 5.1'
_computing_structure_refinement  'Bruker SHELXTL 5.1'
_computing_structure_solution    'Bruker SHELXTL 5.1'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker 2K APEX SMART'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2941
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'UNICAT sector 33, Advanced Photon Source'
_exptl_absorpt_coefficient_mu    5.614
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       0.0079(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1251
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0501P)²+26.7830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                1161
_reflns_number_total             1251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-341.cif
_cod_data_source_block           RIPS-4
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1562879
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 0.36389(5) 0.0000 0.14408(7) 0.0155(3) Uani 1 2 d S . .
In2 In 0.32261(5) 0.0000 -0.17844(8) 0.0178(3) Uani 1 2 d S . .
In3 In 0.7500 -0.2500 0.5000 0.0189(3) Uani 1 2 d S . .
P1 P 0.73229(19) -0.5000 0.2539(3) 0.0133(6) Uani 1 2 d S . .
P2 P 0.57578(19) 0.0000 0.3258(3) 0.0159(7) Uani 1 2 d S . .
P3 P 0.33070(19) -0.5000 0.1352(3) 0.0154(7) Uani 1 2 d S . .
O1 O 0.7383(6) -0.5000 0.5993(8) 0.0204(19) Uani 1 2 d SD . .
H1 H 0.689(6) -0.5000 0.576(17) 0.05(6) Uiso 1 2 d SD . .
O2 O 0.4012(6) 0.0000 0.0129(8) 0.0184(18) Uani 1 2 d SD . .
H2 H 0.451(8) 0.04(4) 0.050(16) 0.04(7) Uiso 0.50 1 d PD . .
O3 O 0.7449(5) -0.5000 0.3869(7) 0.0191(18) Uani 1 2 d S . .
O4 O 0.3852(4) 0.3141(9) 0.1589(6) 0.0217(13) Uani 1 1 d . . .
O5 O 0.3195(4) 0.3150(9) -0.1907(5) 0.0211(13) Uani 1 1 d . . .
O6 O 0.1976(6) 0.0000 -0.2295(9) 0.027(2) Uani 1 2 d S . .
O7 O 0.4285(5) 0.0000 -0.2010(7) 0.023(2) Uani 1 2 d S . .
O8 O 0.4887(5) 0.0000 0.3067(7) 0.0171(17) Uani 1 2 d S . .
O9 O 0.2568(6) -0.5000 0.0066(9) 0.036(3) Uani 1 2 d S . .
O10 O 0.6209(4) -0.1904(10) 0.3982(6) 0.0250(14) Uani 1 1 d . . .
O11 O 0.3161(5) 0.0000 0.2661(7) 0.0210(19) Uani 1 2 d S . .
N1 N 0.5572(10) -0.260(3) 0.5654(15) 0.028(4) Uiso 0.50 1 d P . .
H1A H 0.5403 -0.1456 0.5848 0.042 Uiso 0.50 1 calc PR . .
H1B H 0.5708 -0.2330 0.5078 0.042 Uiso 0.50 1 calc PR . .
H1C H 0.6020 -0.3105 0.6338 0.042 Uiso 0.50 1 calc PR . .
C1 C 0.4886(14) -0.411(3) 0.516(2) 0.037(5) Uiso 0.50 1 d P . .
H1D H 0.4733 -0.4381 0.5771 0.056 Uiso 0.50 1 calc PR . .
H1E H 0.4401 -0.3555 0.4427 0.056 Uiso 0.50 1 calc PR . .
N2 N 0.0279(7) 0.021(4) 0.1665(9) 0.023(3) Uiso 0.50 1 d P . .
H2A H 0.0014 0.0858 0.1994 0.035 Uiso 0.50 1 calc PR . .
H2B H 0.0800 0.0704 0.1994 0.035 Uiso 0.50 1 calc PR . .
H2C H 0.0305 -0.1126 0.1835 0.035 Uiso 0.50 1 calc PR . .
C2 C -0.0179(14) 0.051(3) 0.0321(18) 0.041(5) Uiso 0.50 1 d P . .
H2D H -0.0746 0.0023 -0.0016 0.061 Uiso 1 2 calc SR . .
H2E H -0.0208 0.1946 0.0152 0.061 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
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
O9 In1 O2 85.7(4) 7_545 .
O9 In1 O4 98.56(17) 7_545 6
O2 In1 O4 86.86(17) . 6
O9 In1 O4 98.56(17) 7_545 .
O2 In1 O4 86.86(17) . .
O4 In1 O4 161.3(3) 6 .
O9 In1 O11 89.8(4) 7_545 .
O2 In1 O11 175.6(3) . .
O4 In1 O11 93.82(17) 6 .
O4 In1 O11 93.82(17) . .
O9 In1 O8 177.9(4) 7_545 .
O2 In1 O8 96.4(3) . .
O4 In1 O8 81.59(17) 6 .
O4 In1 O8 81.59(17) . .
O11 In1 O8 88.0(3) . .
O2 In2 O6 111.7(4) . .
O2 In2 O5 93.56(16) . 6
O6 In2 O5 89.59(17) . 6
O2 In2 O5 93.57(16) . .
O6 In2 O5 89.59(17) . .
O5 In2 O5 172.6(3) 6 .
O2 In2 O7 90.2(3) . .
O6 In2 O7 158.1(3) . .
O5 In2 O7 89.02(18) 6 .
O5 In2 O7 89.02(18) . .
O2 In2 O1 176.9(3) . 3_454
O6 In2 O1 71.4(3) . 3_454
O5 In2 O1 86.39(16) 6 3_454
O5 In2 O1 86.39(16) . 3_454
O7 In2 O1 86.8(3) . 3_454
O10 In3 O10 179.999(1) . 7_646
O10 In3 O1 86.0(3) . 7_646
O10 In3 O1 94.0(3) 7_646 7_646
O10 In3 O1 94.0(3) . .
O10 In3 O1 86.0(3) 7_646 .
O1 In3 O1 180.000(1) 7_646 .
O10 In3 O3 84.7(3) . 7_646
O10 In3 O3 95.3(3) 7_646 7_646
O1 In3 O3 79.1(2) 7_646 7_646
O1 In3 O3 100.9(2) . 7_646
O10 In3 O3 95.3(3) . .
O10 In3 O3 84.7(3) 7_646 .
O1 In3 O3 100.9(2) 7_646 .
O1 In3 O3 79.1(2) . .
O3 In3 O3 179.999(1) 7_646 .
O10 In3 In3 100.77(19) . 4_646
O10 In3 In3 79.23(19) 7_646 4_646
O1 In3 In3 140.23(17) 7_646 4_646
O1 In3 In3 39.77(17) . 4_646
O3 In3 In3 140.20(16) 7_646 4_646
O3 In3 In3 39.80(16) . 4_646
O10 In3 In3 79.23(19) . 4_656
O10 In3 In3 100.77(19) 7_646 4_656
O1 In3 In3 39.77(17) 7_646 4_656
O1 In3 In3 140.23(17) . 4_656
O3 In3 In3 39.79(16) 7_646 4_656
O3 In3 In3 140.20(16) . 4_656
In3 In3 In3 180.0 4_646 4_656
O11 P1 O5 114.1(3) 3_545 2_645
O11 P1 O5 114.1(3) 3_545 5_655
O5 P1 O5 108.4(5) 2_645 5_655
O11 P1 O3 108.5(5) 3_545 .
O5 P1 O3 105.5(3) 2_645 .
O5 P1 O3 105.5(3) 5_655 .
O8 P2 O10 108.2(3) . .
O8 P2 O10 108.2(3) . 6
O10 P2 O10 110.9(5) . 6
O8 P2 O7 110.5(5) . 5_655
O10 P2 O7 109.5(3) . 5_655
O10 P2 O7 109.5(3) 6 5_655
O9 P3 O4 111.4(3) . 6
O9 P3 O4 111.4(3) . 1_545
O4 P3 O4 107.4(5) 6 1_545
O9 P3 O6 110.3(6) . 7_545
O4 P3 O6 108.2(3) 6 7_545
O4 P3 O6 108.2(3) 1_545 7_545
In3 O1 In3 100.5(3) 4_646 .
In3 O1 In2 118.4(3) 4_646 3_546
In3 O1 In2 118.4(3) . 3_546
In2 O2 In1 126.1(4) . .
P1 O3 In3 129.68(16) . .
P1 O3 In3 129.68(16) . 4_646
In3 O3 In3 100.4(3) . 4_646
P3 O4 In1 134.5(4) 1_565 .
P1 O5 In2 146.6(4) 5_655 .
P3 O6 In2 122.9(6) 7_545 .
P2 O7 In2 124.9(5) 5_655 .
P2 O8 In1 133.9(5) . .
P3 O9 In1 163.3(7) . 7_545
P2 O10 In3 128.7(4) . .
P1 O11 In1 136.9(5) 3_455 .
C1 C1 N1 112(2) 5_646 .
C2 C2 N2 115(2) 5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O9 2.068(9) 7_545
In1 O2 2.094(8) .
In1 O4 2.101(6) 6
In1 O4 2.101(6) .
In1 O11 2.135(8) .
In1 O8 2.170(8) .
In2 O2 2.077(8) .
In2 O6 2.077(9) .
In2 O5 2.084(6) 6
In2 O5 2.084(6) .
In2 O7 2.136(9) .
In2 O1 2.402(8) 3_454
In3 O10 2.104(6) .
In3 O10 2.104(6) 7_646
In3 O1 2.147(5) 7_646
In3 O1 2.147(5) .
In3 O3 2.148(5) 7_646
In3 O3 2.148(5) .
In3 In3 3.3000(8) 4_646
In3 In3 3.3000(8) 4_656
P1 O11 1.490(9) 3_545
P1 O5 1.505(6) 2_645
P1 O5 1.505(6) 5_655
P1 O3 1.565(8) .
P2 O8 1.515(9) .
P2 O10 1.526(7) .
P2 O10 1.526(7) 6
P2 O7 1.530(9) 5_655
P3 O9 1.492(9) .
P3 O4 1.523(6) 6
P3 O4 1.523(6) 1_545
P3 O6 1.525(9) 7_545
O1 In3 2.147(5) 4_646
O1 In2 2.402(8) 3_546
O3 In3 2.148(5) 4_646
O4 P3 1.523(6) 1_565
O5 P1 1.505(6) 5_655
O6 P3 1.525(9) 7_545
O7 P2 1.530(9) 5_655
O9 In1 2.068(9) 7_545
O11 P1 1.490(9) 3_455
N1 C1 1.48(3) .
C1 C1 1.37(4) 5_646
N2 C2 1.46(2) .
C2 C2 1.45(4) 5
