#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:23:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179576 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504115.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_4504115
loop_
_publ_author_name
'Feng, Mei-Ling'
'Li, Xiu-Ling'
'Mao, Jiang-Gao'
_publ_section_title
;
 New Organically Templated Gallium and Indium Selenites or Selenates with
 One-, Two-, and Three-Dimensional Structures
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              770
_journal_paper_doi               10.1021/cg060824d
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C3 H9 In N O10 Se'
_chemical_formula_weight         412.89
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.478(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3749(16)
_cell_length_b                   12.118(2)
_cell_length_c                   10.648(3)
_cell_measurement_reflns_used    2550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0405
_cell_volume                     1012.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7711
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    5.976
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7468
_exptl_absorpt_correction_type   'Multi-scan technique'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.0400
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0321
_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)+(0.0364P)²+3.5191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                2104
_reflns_number_total             2308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060824dsi20061121_080741.cif
_cod_data_source_block           C3H9NInSeO10
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4504115
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
In1 In 0.21237(4) 0.83250(2) 0.88258(3) 0.01424(10) Uani 1 1 d .
Se1 Se 0.57265(6) 0.76011(4) 0.81890(5) 0.01799(12) Uani 1 1 d .
O1W O 0.2115(4) 1.0134(3) 0.8705(3) 0.0283(8) Uani 1 1 d .
O1 O 0.5835(4) 0.8268(2) 1.2763(3) 0.0214(7) Uani 1 1 d .
O2W O 0.0315(4) 0.8349(3) 0.9836(4) 0.0335(9) Uani 1 1 d .
O2 O 0.5224(4) 0.6205(2) 1.1862(3) 0.0237(7) Uani 1 1 d .
O3 O 0.5355(5) 0.6295(3) 0.8204(4) 0.0359(9) Uani 1 1 d .
O4 O 0.7021(5) 0.7978(3) 0.9641(4) 0.0418(10) Uani 1 1 d .
O5 O 0.6443(6) 0.7901(4) 0.6999(5) 0.0484(11) Uani 1 1 d .
O6 O 0.3902(4) 0.8295(3) 0.7813(3) 0.0214(7) Uani 1 1 d .
O7 O 0.3973(4) 0.8892(2) 1.0818(3) 0.0221(7) Uani 1 1 d .
O8 O 0.3285(4) 0.6822(2) 0.9986(3) 0.0199(7) Uani 1 1 d .
C1 C 0.4773(5) 0.8152(3) 1.1607(4) 0.0164(8) Uani 1 1 d .
C2 C 0.0828(6) 0.4704(4) 1.0383(5) 0.0264(10) Uani 1 1 d .
H1A H 0.1399 0.5085 1.1222 0.032 Uiso 1 1 calc R
H1B H 0.0579 0.3958 1.0590 0.032 Uiso 1 1 calc R
C3 C 0.4400(5) 0.6958(3) 1.1118(4) 0.0144(8) Uani 1 1 d .
N1 N 0.1965(5) 0.4665(3) 0.9590(4) 0.0245(9) Uani 1 1 d .
H0A H 0.2928 0.4320 1.0057 0.037 Uiso 1 1 calc R
H0B H 0.2202 0.5349 0.9406 0.037 Uiso 1 1 calc R
H0C H 0.1451 0.4303 0.8828 0.037 Uiso 1 1 calc 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'
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'
Se Se -0.0929 2.2259 '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
O6 In1 O2W 179.56(14) . .
O6 In1 O1W 88.61(13) . .
O2W In1 O1W 91.58(15) . .
O6 In1 O2 85.68(13) . 4_575
O2W In1 O2 94.00(14) . 4_575
O1W In1 O2 72.62(11) . 4_575
O6 In1 O8 91.14(12) . .
O2W In1 O8 88.91(14) . .
O1W In1 O8 147.33(12) . .
O2 In1 O8 139.93(11) 4_575 .
O6 In1 O7 96.34(13) . .
O2W In1 O7 84.10(14) . .
O1W In1 O7 74.81(11) . .
O2 In1 O7 147.30(12) 4_575 .
O8 In1 O7 72.76(11) . .
O6 In1 O1 91.56(12) . 4_575
O2W In1 O1 88.06(14) . 4_575
O1W In1 O1 144.65(11) . 4_575
O2 In1 O1 72.15(11) 4_575 4_575
O8 In1 O1 68.02(11) . 4_575
O7 In1 O1 140.09(11) . 4_575
O4 Se1 O3 109.6(2) . .
O4 Se1 O5 112.2(2) . .
O3 Se1 O5 110.7(2) . .
O4 Se1 O6 109.87(18) . .
O3 Se1 O6 109.48(18) . .
O5 Se1 O6 105.0(2) . .
In1 O1W O2 54.00(10) . 4_575
In1 O1W O7 53.54(10) . .
O2 O1W O7 107.50(15) 4_575 .
In1 O1W O3 122.99(15) . 2_556
O2 O1W O3 70.02(13) 4_575 2_556
O7 O1W O3 166.69(19) . 2_556
In1 O1W O4 141.06(17) . 3_677
O2 O1W O4 158.17(17) 4_575 3_677
O7 O1W O4 89.13(14) . 3_677
O3 O1W O4 90.51(15) 2_556 3_677
C1 O1 In1 116.1(3) . 4_676
In1 O2W O5 109.28(17) . 4_576
In1 O2W O4 146.4(2) . 1_455
O5 O2W O4 90.88(17) 4_576 1_455
C3 O2 In1 117.9(3) . 4_676
Se1 O6 In1 129.36(17) . .
C1 O7 In1 116.4(3) . .
C1 O7 O1W 167.4(3) . .
In1 O7 O1W 51.65(9) . .
C3 O8 In1 117.4(3) . .
C3 O8 N1 112.9(3) . .
In1 O8 N1 127.24(15) . .
O1 C1 O7 127.7(4) . .
O1 C1 C3 115.6(4) . .
O7 C1 C3 116.8(4) . .
N1 C2 C2 110.9(5) . 3_567
O2 C3 O8 125.2(4) . .
O2 C3 C1 118.2(4) . .
O8 C3 C1 116.6(4) . .
C2 N1 O8 100.5(3) . .
C2 N1 O3 91.2(3) . 3_667
O8 N1 O3 95.76(15) . 3_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O6 2.122(3) .
In1 O2W 2.143(3) .
In1 O1W 2.196(3) .
In1 O2 2.214(3) 4_575
In1 O8 2.225(3) .
In1 O7 2.252(3) .
In1 O1 2.306(3) 4_575
Se1 O4 1.613(4) .
Se1 O3 1.614(4) .
Se1 O5 1.621(4) .
Se1 O6 1.666(3) .
O1W O2 2.611(4) 4_575
O1W O7 2.702(4) .
O1W O3 2.729(5) 2_556
O1W O4 2.823(5) 3_677
O1 C1 1.249(5) .
O1 In1 2.306(3) 4_676
O2W O5 2.640(6) 4_576
O2W O4 2.730(6) 1_455
O2 C3 1.247(5) .
O2 In1 2.214(3) 4_676
O7 C1 1.250(5) .
O8 C3 1.250(5) .
O8 N1 2.811(5) .
C1 C3 1.533(6) .
C2 N1 1.479(6) .
C2 C2 1.521(9) 3_567
N1 O3 2.867(5) 3_667
