#------------------------------------------------------------------------------
#$Date: 2021-05-21 11:22:17 +0300 (Fri, 21 May 2021) $
#$Revision: 265411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562780.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_1562780
loop_
_publ_author_name
'Li, Huiduan'
'Zhang, Lirong'
'Huo, Qisheng'
'Liu, Yunling'
_publ_section_title
;
 Construction of two novel indium phosphites with (3,6)- and
 (3,5)-connected frameworks: Synthesis, structure and characterization
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              75
_journal_page_last               80
_journal_paper_doi               10.1016/j.jssc.2012.09.017
_journal_volume                  197
_journal_year                    2013
_chemical_formula_moiety         'C6 H15 In2 N2 O13 P3'
_chemical_formula_sum            'C6 H15 In2 N2 O13 P3'
_chemical_formula_weight         645.75
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5651(13)
_cell_length_b                   15.431(3)
_cell_length_c                   18.157(4)
_cell_measurement_reflns_used    1182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.37
_cell_volume                     1839.4(7)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8955
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.7723
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0398
_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)+(0.0536P)²+23.1734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                1099
_reflns_number_total             1182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-197-75.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1839.5(6)
_cod_original_sg_symbol_Hall     -C2c2
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               1562780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-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 0.5000 0.83548(3) 0.42695(2) 0.0251(2) Uani 1 2 d S . .
P1 P 0.5000 0.6633(2) 0.54126(17) 0.0571(9) Uani 1 2 d S . .
O1 O 0.5000 0.7100(4) 0.4691(3) 0.0530(17) Uani 1 2 d S . .
O2A O 0.6870(17) 0.6310(7) 0.5679(7) 0.043(3) Uani 0.50 1 d P . 1
O2B O 0.6852(16) 0.6731(8) 0.5849(6) 0.043(3) Uani 0.50 1 d P . 2
P2 P 0.6009(10) 0.8394(3) 0.2500 0.0512(13) Uani 0.50 2 d SPD . .
H2 H 0.813(6) 0.852(16) 0.2500 0.080 Uiso 0.50 2 d SPD . .
O3 O 0.5000 0.7954(5) 0.3169(3) 0.0555(19) Uani 1 2 d S . .
O4 O 0.569(3) 0.9325(11) 0.2500 0.075(5) Uani 0.50 2 d SPU . .
O5 O 0.5000 0.9788(4) 0.4059(3) 0.0488(17) Uani 1 2 d S . .
O6 O 0.5000 1.1046(4) 0.4625(3) 0.0482(16) Uani 1 2 d S . .
C1 C 0.5000 1.0234(5) 0.4622(4) 0.0331(16) Uani 1 2 d S . .
N1 N 0.732(5) 0.5607(19) 0.2500 0.215(11) Uani 1 2 d SU . .
C2 C 0.629(5) 0.590(2) 0.1764(17) 0.116(9) Uani 0.50 1 d PU . .
C2' C 0.562(5) 0.548(2) 0.1754(16) 0.130(11) Uani 0.50 1 d PU . .
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
O2B In1 O2B 166.1(6) 8_466 13_666
O2B In1 O1 88.8(4) 8_466 .
O2B In1 O1 88.8(4) 13_666 .
O2B In1 O3 83.3(3) 8_466 .
O2B In1 O3 83.3(3) 13_666 .
O1 In1 O3 94.4(3) . .
O2B In1 O2A 169.0(5) 8_466 13_666
O2B In1 O2A 19.7(3) 13_666 13_666
O1 In1 O2A 102.1(3) . 13_666
O3 In1 O2A 96.6(4) . 13_666
O2B In1 O2A 19.7(3) 8_466 8_466
O2B In1 O2A 169.0(5) 13_666 8_466
O1 In1 O2A 102.1(3) . 8_466
O3 In1 O2A 96.6(4) . 8_466
O2A In1 O2A 151.3(6) 13_666 8_466
O2B In1 O6 96.9(3) 8_466 9_676
O2B In1 O6 96.9(3) 13_666 9_676
O1 In1 O6 93.2(2) . 9_676
O3 In1 O6 172.4(3) . 9_676
O2A In1 O6 81.8(4) 13_666 9_676
O2A In1 O6 81.8(4) 8_466 9_676
O2B In1 O5 92.6(3) 8_466 .
O2B In1 O5 92.6(3) 13_666 .
O1 In1 O5 168.2(2) . .
O3 In1 O5 97.4(2) . .
O2A In1 O5 76.6(3) 13_666 .
O2A In1 O5 76.6(3) 8_466 .
O6 In1 O5 75.1(2) 9_676 .
O2A P1 O2A 121.0(8) 12_655 .
O2A P1 O2B 125.2(5) 12_655 .
O2A P1 O2B 29.0(5) . .
O2A P1 O2B 29.0(5) 12_655 12_655
O2A P1 O2B 125.2(5) . 12_655
O2B P1 O2B 112.9(8) . 12_655
O2A P1 O1 118.1(5) 12_655 .
O2A P1 O1 118.1(5) . .
O2B P1 O1 115.2(5) . .
O2B P1 O1 115.2(5) 12_655 .
P1 O1 In1 140.4(5) . .
P1 O2A In1 140.6(6) . 13_666
P1 O2B In1 139.9(7) . 13_666
P2 P2 O4 81.6(7) 3_655 .
P2 P2 O3 64.5(3) 3_655 10_556
O4 P2 O3 111.9(5) . 10_556
P2 P2 O3 64.5(3) 3_655 .
O4 P2 O3 111.9(5) . .
O3 P2 O3 104.0(5) 10_556 .
P2 P2 O4 52.2(6) 3_655 3_655
O4 P2 O4 29.3(11) . 3_655
O3 P2 O4 94.9(5) 10_556 3_655
O3 P2 O4 94.9(5) . 3_655
P2 P2 H2 172(10) 3_655 .
O4 P2 H2 91(10) . .
O3 P2 H2 119(5) 10_556 .
O3 P2 H2 119(5) . .
O4 P2 H2 120(10) 3_655 .
P2 O3 P2 50.9(5) . 3_655
P2 O3 In1 128.5(4) . .
P2 O3 In1 128.5(4) 3_655 .
O4 O4 P2 98.4(7) 3_655 .
O4 O4 P2 52.2(6) 3_655 3_655
P2 O4 P2 46.2(7) . 3_655
C1 O5 In1 114.1(5) . .
C1 O6 In1 115.0(5) . 9_676
O5 C1 O6 124.2(7) . .
O5 C1 C1 118.4(9) . 9_676
O6 C1 C1 117.5(8) . 9_676
C2 N1 C2 117(3) 10_556 .
C2 N1 C2' 114(2) 10_556 .
C2 N1 C2' 26.2(14) . .
C2 N1 C2' 26.2(14) 10_556 10_556
C2 N1 C2' 114(2) . 10_556
C2' N1 C2' 100(3) . 10_556
C2' C2 C2' 29(3) . 12_655
C2' C2 N1 91(4) . .
C2' C2 N1 105(3) 12_655 .
C2' C2 C2 56(4) . 12_655
C2' C2 C2 27.3(18) 12_655 12_655
N1 C2 C2 115.7(17) . 12_655
C2 C2' C2' 124(4) . 12_655
C2 C2' C2 97(5) . 12_655
C2' C2' C2 27.3(18) 12_655 12_655
C2 C2' N1 62(4) . .
C2' C2' N1 129.2(14) 12_655 .
C2 C2' N1 120(3) 12_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2B 2.082(10) 8_466
In1 O2B 2.082(10) 13_666
In1 O1 2.083(6) .
In1 O3 2.092(6) .
In1 O2A 2.121(11) 13_666
In1 O2A 2.121(11) 8_466
In1 O6 2.211(6) 9_676
In1 O5 2.244(6) .
P1 O2A 1.410(11) 12_655
P1 O2A 1.410(11) .
P1 O2B 1.459(11) .
P1 O2B 1.459(11) 12_655
P1 O1 1.495(6) .
O2A In1 2.121(11) 13_666
O2B In1 2.082(10) 13_666
P2 P2 1.325(13) 3_655
P2 O4 1.453(17) .
P2 O3 1.541(6) 10_556
P2 O3 1.541(6) .
P2 O4 1.818(18) 3_655
P2 H2 1.41(2) .
O3 P2 1.541(6) 3_655
O4 O4 0.90(3) 3_655
O4 P2 1.818(18) 3_655
O5 C1 1.232(10) .
O6 C1 1.253(10) .
O6 In1 2.211(6) 9_676
C1 C1 1.551(14) 9_676
N1 C2 1.56(3) 10_556
N1 C2 1.56(3) .
N1 C2' 1.77(4) .
N1 C2' 1.77(4) 10_556
C2 C2' 0.78(4) .
C2 C2' 1.41(5) 12_655
C2 C2 1.69(7) 12_655
C2' C2' 0.82(7) 12_655
C2' C2 1.41(4) 12_655
