#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:57:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179497 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/94/4339457.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_4339457
loop_
_publ_author_name
'Su, Jie'
'Wang, Yingxia'
'Yang, Sihai'
'Li, Guobao'
'Liao, Fuhui'
'Lin, Jianhua'
_publ_section_title
;
 New series of indium formates: hydrothermal synthesis, structure and
 coordination modes.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8403
_journal_page_last               8409
_journal_paper_doi               10.1021/ic7007599
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C2 H3 In O5'
_chemical_formula_weight         221.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.4199(4)
_cell_length_b                   12.4199(4)
_cell_length_c                   6.0842(3)
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     938.51(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       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  0.1111
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9140
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    4.959
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0278(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0244
_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)+(0.0255P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                476
_reflns_number_total             537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7007599-file001.cif
_cod_data_source_block           In(HCOO)2(OH)
_cod_original_sg_symbol_H-M      'I -42d'
_cod_database_code               4339457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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 0.35462(3) 0.7500 0.1250 0.0203(2) Uani 1 2 d S
C1 C 0.5107(4) 0.6454(4) -0.2332(10) 0.0272(13) Uani 1 1 d .
H1 H 0.4505 0.6260 -0.3152 0.033 Uiso 1 1 calc R
O1 O 0.2500 0.6988(3) -0.1250 0.0237(10) Uani 1 2 d S
H1A H 0.2500 0.6239 -0.1250 0.028 Uiso 1 2 calc SR
O2 O 0.4958(3) 0.6915(3) -0.0574(7) 0.0309(10) Uani 1 1 d .
O3 O 0.6020(3) 0.6226(3) -0.3096(7) 0.0317(10) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
In1 0.0170(3) 0.0239(3) 0.0199(3) -0.0019(3) 0.000 0.000
C1 0.020(3) 0.034(3) 0.028(3) 0.001(3) -0.002(2) -0.004(2)
O1 0.030(3) 0.014(2) 0.027(3) 0.000 -0.003(3) 0.000
O2 0.0225(19) 0.042(2) 0.029(2) -0.015(2) 0.0032(16) 0.0024(15)
O3 0.0223(19) 0.042(2) 0.030(3) -0.0125(19) 0.0011(16) 0.0014(15)
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'
O O 0.0106 0.0060 '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
O1 In1 O1 103.51(6) . 10_565
O1 In1 O3 101.48(15) . 4_655
O1 In1 O3 87.84(16) 10_565 4_655
O1 In1 O3 87.84(16) . 15_564
O1 In1 O3 101.48(15) 10_565 15_564
O3 In1 O3 165.0(2) 4_655 15_564
O1 In1 O2 163.64(11) . 14_464
O1 In1 O2 91.60(11) 10_565 14_464
O3 In1 O2 85.10(14) 4_655 14_464
O3 In1 O2 82.97(15) 15_564 14_464
O1 In1 O2 91.60(11) . .
O1 In1 O2 163.64(11) 10_565 .
O3 In1 O2 82.97(15) 4_655 .
O3 In1 O2 85.10(14) 15_564 .
O2 In1 O2 74.2(2) 14_464 .
O2 C1 O3 124.3(6) . .
O2 C1 H1 117.9 . .
O3 C1 H1 117.9 . .
In1 O1 In1 144.7(2) . 10_564
In1 O1 H1A 107.6 . .
In1 O1 H1A 107.6 10_564 .
C1 O2 In1 135.6(4) . .
C1 O3 In1 122.8(4) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.0991(13) .
In1 O1 2.0991(13) 10_565
In1 O3 2.173(4) 4_655
In1 O3 2.173(4) 15_564
In1 O2 2.199(4) 14_464
In1 O2 2.199(4) .
C1 O2 1.228(7) .
C1 O3 1.258(6) .
C1 H1 0.9300 .
O1 In1 2.0991(13) 10_564
O1 H1A 0.9300 .
O3 In1 2.173(4) 3_565
