#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000494.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_4000494
_publ_section_title
;
Crystal structure of (C6H14N2)In4F2(PO4)4.4H2O
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm048764r
_journal_year                    2004
_chemical_formula_sum            'C6 H22 F2 In4 N2 O20 P4'
_chemical_formula_weight         1063.42
_chemical_name_common            'Indium Fluorophosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.280(2)
_cell_length_b                   12.700(3)
_cell_length_c                   17.860(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.98
_cell_volume                     2276.7(8)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker 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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16215
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    4.398
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       0.00000(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          2.211
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                3913
_reflns_number_total             5309
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P21/n
_cod_database_code               4000494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.94305(5) 0.97821(3) 0.12591(3) 0.01087(12) Uani 1 1 d . . .
In2 In 0.74572(5) 0.92740(3) 0.27769(3) 0.01044(12) Uani 1 1 d . . .
In3 In 1.03124(5) 0.61624(3) 0.29178(3) 0.01241(13) Uani 1 1 d . . .
In4 In 0.86705(5) 0.64781(3) -0.07773(3) 0.01329(13) Uani 1 1 d . . .
P1 P 0.79742(18) 0.91041(12) -0.05842(10) 0.0113(4) Uani 1 1 d . . .
P2 P 1.06511(18) 0.88370(12) 0.30750(10) 0.0111(4) Uani 1 1 d . . .
P3 P 0.72068(18) 0.65968(12) 0.29941(10) 0.0108(4) Uani 1 1 d . . .
P4 P 0.91914(18) 0.54613(12) 0.10752(10) 0.0116(4) Uani 1 1 d . . .
F1 F 0.7876(4) 0.9061(3) 0.1680(2) 0.0192(9) Uani 1 1 d . . .
F2 F 0.5484(4) 0.9616(3) 0.2181(2) 0.0202(9) Uani 1 1 d . . .
O1 O 0.8252(5) 0.9787(3) 0.0133(3) 0.0181(11) Uani 1 1 d . . .
O2 O 1.1506(5) 0.5791(4) 0.3997(3) 0.0179(11) Uani 1 1 d . . .
O3 O 1.1143(5) 1.0586(4) 0.1134(3) 0.0257(12) Uani 1 1 d . . .
O4 O 0.8250(5) 0.7944(3) -0.0342(3) 0.0199(12) Uani 1 1 d . . .
O5 O 1.0928(5) 0.7715(3) 0.2808(3) 0.0184(11) Uani 1 1 d . . .
O6 O 1.0583(5) 0.9597(3) 0.2397(3) 0.0143(10) Uani 1 1 d . . .
O7 O 0.6816(5) 0.5837(4) -0.1272(3) 0.0183(11) Uani 1 1 d . . .
O8 O 0.9377(5) 0.8872(4) 0.3384(3) 0.0162(10) Uani 1 1 d . . .
O9 O 0.8679(5) 0.6592(4) 0.3388(3) 0.0173(11) Uani 1 1 d . . .
O10 O 0.8637(5) 1.1288(3) 0.1424(3) 0.0161(11) Uani 1 1 d . . .
O11 O 0.6741(5) 0.7710(3) 0.2701(3) 0.0156(10) Uani 1 1 d . . .
O12 O 0.8090(5) 1.0840(3) 0.2688(3) 0.0134(10) Uani 1 1 d . . .
O13 O 0.9388(5) 0.6278(3) 0.1717(3) 0.0138(10) Uani 1 1 d . . .
O14 O 0.6793(5) 0.9577(3) 0.3796(3) 0.0171(11) Uani 1 1 d . . .
O15 O 0.9455(5) 0.5046(4) -0.1068(3) 0.0199(11) Uani 1 1 d . . .
O16 O 0.8604(5) 0.5988(3) 0.0317(3) 0.0183(11) Uani 1 1 d . . .
O17 O 1.0017(6) 0.8172(4) 0.1030(3) 0.0220(12) Uani 1 1 d . . .
O18 O 1.2011(5) 0.5692(4) 0.2416(3) 0.0235(12) Uani 1 1 d . . .
O19 O 1.0720(5) 0.7059(4) -0.0641(3) 0.0231(12) Uani 1 1 d . . .
O20 O 0.8586(6) 0.7261(4) -0.1915(3) 0.0312(14) Uani 1 1 d . . .
H17A H 0.9749 0.7892 0.0594 0.05(3) Uiso 1 1 d R . .
H17B H 1.0528 0.7809 0.1386 0.16(7) Uiso 1 1 d R . .
H18A H 1.2768 0.5535 0.2713 0.10(5) Uiso 1 1 d R . .
H18B H 1.1935 0.5669 0.1938 0.18(8) Uiso 1 1 d R . .
H19A H 1.1295 0.6950 -0.0217 0.34(16) Uiso 1 1 d R . .
H19B H 1.0958 0.7393 -0.0997 0.19(9) Uiso 1 1 d R . .
H20A H 0.7863 0.7261 -0.2252 0.05(3) Uiso 1 1 d R . .
H20B H 0.9276 0.7556 -0.2009 0.21(10) Uiso 1 1 d R . .
N1 N 0.9029(8) 0.7908(6) 0.4891(5) 0.040(2) Uani 1 1 d . . .
H1 H 0.863(10) 0.805(7) 0.440(6) 0.048 Uiso 1 1 calc . . .
N2 N 1.0098(9) 0.7534(7) 0.6249(5) 0.047(2) Uani 1 1 d . . .
H2 H 1.048(10) 0.737(7) 0.674(6) 0.056 Uiso 1 1 calc . . .
C1 C 0.8699(13) 0.8703(8) 0.5395(7) 0.064(3) Uani 1 1 d . . .
H1A H 0.7741 0.8792 0.5300 0.077 Uiso 1 1 calc R . .
H1B H 0.9093 0.9370 0.5300 0.077 Uiso 1 1 calc R . .
C2 C 0.9240(13) 0.8363(10) 0.6242(7) 0.076(4) Uani 1 1 d . . .
H2A H 0.9702 0.8947 0.6535 0.091 Uiso 1 1 calc R . .
H2B H 0.8508 0.8154 0.6473 0.091 Uiso 1 1 calc R . .
C3 C 0.8655(12) 0.6845(7) 0.5114(6) 0.051(3) Uani 1 1 d . . .
H3A H 0.7698 0.6820 0.5068 0.061 Uiso 1 1 calc R . .
H3B H 0.8881 0.6332 0.4760 0.061 Uiso 1 1 calc R . .
C4 C 1.1146(11) 0.7695(10) 0.5819(6) 0.053(3) Uani 1 1 d . . .
H4A H 1.1704 0.7072 0.5862 0.064 Uiso 1 1 calc R . .
H4B H 1.1702 0.8284 0.6036 0.064 Uiso 1 1 calc R . .
C5 C 1.0546(12) 0.7907(10) 0.4994(7) 0.064(3) Uani 1 1 d . . .
H5A H 1.0816 0.7368 0.4674 0.077 Uiso 1 1 calc R . .
H5B H 1.0846 0.8584 0.4844 0.077 Uiso 1 1 calc R . .
C6 C 0.9292(17) 0.6563(9) 0.5868(7) 0.105(6) Uani 1 1 d . . .
H6A H 0.9885 0.5971 0.5859 0.126 Uiso 1 1 calc R . .
H6B H 0.8635 0.6360 0.6158 0.126 Uiso 1 1 calc R . .
