#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:15:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180471 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/40/7214003.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_7214003
loop_
_publ_author_name
'Wang, Xuelei'
'Yan, Yan'
'Wu, Junbiao'
'Zhang, Chuanqi'
'Li, Jiyang'
_publ_section_title
;
 Solvothermal syntheses and structures of four indium--phosphite
 coordination polymers
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2266
_journal_paper_doi               10.1039/c3ce42059k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C3 H14 F In N2 O6 P2'
_chemical_formula_weight         369.92
_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                113.234(2)
_cell_angle_beta                 95.522(3)
_cell_angle_gamma                92.534(2)
_cell_formula_units_Z            2
_cell_length_a                   5.4121(10)
_cell_length_b                   10.2340(18)
_cell_length_c                   10.5108(19)
_cell_measurement_reflns_used    1943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      3.60
_cell_volume                     530.32(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.0cm
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3305
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  0.7490
_exptl_absorpt_correction_T_min  0.5909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0247
_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)+(0.0263P)²+0.4281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                1877
_reflns_number_total             2060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42059k.txt
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214003
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
In1 In 0.72419(4) 0.26768(2) 0.40045(3) 0.01570(9) Uani 1 1 d .
P1 P 0.28195(16) 0.38944(9) 0.60928(9) 0.01494(19) Uani 1 1 d .
P2 P 0.17538(17) 0.24367(10) 0.19658(10) 0.0183(2) Uani 1 1 d .
F1 F 0.7031(4) 0.0552(2) 0.3889(2) 0.0228(5) Uani 1 1 d .
O1 O 0.1902(6) 0.2026(4) 0.0449(3) 0.0453(9) Uani 1 1 d .
O2 O 0.3825(4) 0.1829(3) 0.2612(3) 0.0207(6) Uani 1 1 d .
O3 O 0.5238(4) 0.3205(3) 0.5755(3) 0.0237(6) Uani 1 1 d .
O4 O 0.2712(6) 0.5275(3) 0.5942(4) 0.0480(10) Uani 1 1 d .
O5 O 0.0559(5) 0.2857(3) 0.5326(3) 0.0246(6) Uani 1 1 d .
O6 O 0.9189(5) 0.1960(3) 0.2208(3) 0.0278(6) Uani 1 1 d .
N1 N 0.1796(6) 0.9786(3) 0.3630(3) 0.0254(7) Uani 1 1 d .
H1A H 0.2918 0.9672 0.4246 0.031 Uiso 1 1 d R
H1B H 0.0403 1.0043 0.4013 0.031 Uiso 1 1 d R
H1C H 0.2396 1.0461 0.3379 0.031 Uiso 1 1 d R
N2 N 0.3901(6) 0.8832(3) 0.0753(3) 0.0269(7) Uani 1 1 d .
H2A H 0.5298 0.8620 0.0361 0.032 Uiso 1 1 d R
H2B H 0.4030 0.9754 0.1319 0.032 Uiso 1 1 d R
H2C H 0.2620 0.8647 0.0091 0.032 Uiso 1 1 d R
C1 C 0.1280(8) 0.8419(4) 0.2397(5) 0.0321(10) Uani 1 1 d .
H1D H -0.0100 0.8503 0.1781 0.038 Uiso 1 1 calc R
H1E H 0.0761 0.7681 0.2701 0.038 Uiso 1 1 calc R
C2 C 0.3466(7) 0.7955(4) 0.1580(4) 0.0262(9) Uani 1 1 d .
H2 H 0.4965 0.8069 0.2230 0.031 Uiso 1 1 calc R
C3 C 0.2976(10) 0.6399(4) 0.0575(5) 0.0450(12) Uani 1 1 d .
H3A H 0.1460 0.6272 -0.0032 0.067 Uiso 1 1 calc R
H3B H 0.2822 0.5814 0.1092 0.067 Uiso 1 1 calc R
H3C H 0.4336 0.6128 0.0030 0.067 Uiso 1 1 calc R
H1P H 0.2728 0.4290 0.7435 0.067 Uiso 1 1 d R
H2P H 0.2037 0.3927 0.2456 0.067 Uiso 1 1 d R
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'
F F 0.0171 0.0103 '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'
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'
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
O4 In1 O5 100.82(11) 2_666 1_655
O4 In1 O3 92.90(12) 2_666 .
O5 In1 O3 89.08(10) 1_655 .
O4 In1 F1 177.30(10) 2_666 .
O5 In1 F1 81.88(9) 1_655 .
O3 In1 F1 87.02(9) . .
O4 In1 O6 91.79(13) 2_666 .
O5 In1 O6 91.17(10) 1_655 .
O3 In1 O6 175.16(10) . .
F1 In1 O6 88.23(10) . .
O4 In1 O2 96.81(11) 2_666 .
O5 In1 O2 162.36(9) 1_655 .
O3 In1 O2 90.46(10) . .
F1 In1 O2 80.49(8) . .
O6 In1 O2 87.84(10) . .
O4 P1 O5 112.70(16) . .
O4 P1 O3 114.28(17) . .
O5 P1 O3 111.84(15) . .
O4 P1 H1P 101.8 . .
O5 P1 H1P 107.7 . .
O3 P1 H1P 107.7 . .
O1 P2 O6 110.98(17) . 1_455
O1 P2 O2 111.03(17) . .
O6 P2 O2 110.91(16) 1_455 .
O1 P2 H2P 100.7 . .
O6 P2 H2P 109.6 1_455 .
O2 P2 H2P 113.2 . .
P2 O2 In1 136.12(15) . .
P1 O3 In1 133.01(16) . .
P1 O4 In1 172.7(2) . 2_666
P1 O5 In1 140.55(16) . 1_455
P2 O6 In1 131.73(15) 1_655 .
C1 N1 H1A 108.6 . .
C1 N1 H1B 110.0 . .
H1A N1 H1B 109.5 . .
C1 N1 H1C 109.8 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C2 N2 H2A 110.0 . .
C2 N2 H2B 109.1 . .
H2A N2 H2B 109.5 . .
C2 N2 H2C 109.2 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
N1 C1 C2 114.4(3) . .
N1 C1 H1D 108.7 . .
C2 C1 H1D 108.7 . .
N1 C1 H1E 108.7 . .
C2 C1 H1E 108.7 . .
H1D C1 H1E 107.6 . .
N2 C2 C1 111.1(3) . .
N2 C2 C3 108.3(4) . .
C1 C2 C3 110.1(4) . .
N2 C2 H2 109.1 . .
C1 C2 H2 109.1 . .
C3 C2 H2 109.1 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O4 2.074(3) 2_666
In1 O5 2.116(2) 1_655
In1 O3 2.122(3) .
In1 F1 2.127(2) .
In1 O6 2.138(3) .
In1 O2 2.156(2) .
P1 O4 1.485(3) .
P1 O5 1.514(2) .
P1 O3 1.520(3) .
P1 H1P 1.3118 .
P2 O1 1.492(3) .
P2 O6 1.529(3) 1_455
P2 O2 1.534(2) .
P2 H2P 1.3999 .
O4 In1 2.074(3) 2_666
O5 In1 2.116(2) 1_455
O6 P2 1.529(3) 1_655
N1 C1 1.476(5) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
N2 C2 1.502(5) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
C1 C2 1.512(6) .
C1 H1D 0.9700 .
C1 H1E 0.9700 .
C2 C3 1.517(5) .
C2 H2 0.9800 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2C O1 0.89 2.46 3.217(5) 142.9 2_565
N2 H2C O6 0.89 2.34 3.167(4) 153.9 2_665
N2 H2B O2 0.89 2.04 2.920(4) 172.4 1_565
N2 H2A O1 0.89 1.83 2.716(5) 173.2 2_665
N1 H1C O2 0.89 2.03 2.918(4) 173.9 1_565
N1 H1B O5 0.89 2.65 3.082(4) 110.9 1_565
N1 H1B F1 0.89 1.93 2.735(4) 150.4 1_465
N1 H1A F1 0.89 2.06 2.781(4) 137.5 2_666
