#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:08:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180377 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/46/7204641.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_7204641
loop_
_publ_author_name
'Udayakumar, D.'
'Rao, C. N. R.'
_publ_section_title
;
 Organically templated three-dimensional open-framework metal selenites
 with a diamondoid network
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1635
_journal_paper_doi               10.1039/b303323f
_journal_volume                  13
_journal_year                    2003
_chemical_formula_sum            'C2 H7 N O8 Se3 Zn'
_chemical_formula_weight         475.34
_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
_cell_angle_alpha                114.805(2)
_cell_angle_beta                 93.823(2)
_cell_angle_gamma                114.385(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4704(4)
_cell_length_b                   8.5931(5)
_cell_length_c                   9.3000(6)
_cell_measurement_reflns_used    1712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.00
_cell_volume                     472.35(5)
_computing_cell_refinement       SAINT(Siemens,1996)
_computing_data_collection       SMART(Siemens,1996)
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL v5.0'
_computing_publication_material  'SHELXTL v5.0'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens CCD-diffractometer'
_diffrn_measurement_method       Ω
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2014
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    14.183
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.608727
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    3.342
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_obs          0.0416
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0761P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1070
_refine_ls_wR_factor_obs         0.1057
_reflns_number_observed          1199
_reflns_number_total             1344
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b303323f.txt
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204641
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Se1 Se 0.36143(11) 0.65604(11) 0.53559(9) 0.0098(3) Uani 1 d . .
Se2 Se 0.35308(12) 0.61195(12) 0.08272(9) 0.0131(3) Uani 1 d . .
Se3 Se 0.18665(11) 0.92229(11) 0.50893(9) 0.0097(3) Uani 1 d . .
Zn1 Zn 0.70738(13) 0.61550(13) 0.30923(10) 0.0102(3) Uani 1 d . .
O1 O 0.3810(9) 0.6594(8) 0.7147(6) 0.0149(13) Uani 1 d . .
O2 O 0.5989(8) 0.7150(8) 0.5187(7) 0.0157(13) Uani 1 d . .
O3 O 0.3849(8) 0.8983(8) 0.6109(7) 0.0175(13) Uani 1 d . .
O4 O 0.4184(8) 0.4727(8) 0.1336(7) 0.0128(12) Uani 1 d . .
O5 O 0.1740(8) 0.4493(8) -0.1022(6) 0.0144(13) Uani 1 d . .
O6 O 0.1897(10) 0.6310(13) 0.2071(7) 0.042(2) Uani 1 d . .
H7 H 0.2544(10) 0.6833(13) 0.3041(7) 0.063 Uiso 1 calc R .
O7 O 0.2010(9) 1.1087(9) 0.6760(7) 0.0164(13) Uani 1 d . .
O8 O -0.0219(8) 0.7284(8) 0.4899(7) 0.0158(13) Uani 1 d . .
N1 N 0.1176(12) 0.1493(12) 0.1667(9) 0.027(2) Uani 1 d . .
H1 H 0.1431(12) 0.1947(12) 0.2765(9) 0.033 Uiso 1 calc R .
H2 H 0.2117(12) 0.2422(12) 0.1501(9) 0.033 Uiso 1 calc R .
C1 C 0.1346(16) -0.0314(15) 0.0875(12) 0.030(2) Uani 1 d . .
H3 H 0.0390(16) -0.1292(15) 0.1108(12) 0.036 Uiso 1 calc R .
H4 H 0.2724(16) -0.0029(15) 0.1319(12) 0.036 Uiso 1 calc R .
C2 C -0.0869(15) 0.1102(14) 0.0984(12) 0.029(2) Uani 1 d . .
H5 H -0.0953(15) 0.2303(14) 0.1508(12) 0.034 Uiso 1 calc R .
H6 H -0.1878(15) 0.0152(14) 0.1215(12) 0.034 Uiso 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'
Zn Zn 0.2839 1.4301 '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'
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
_geom_angle_publ_flag
O1 Se1 O2 102.3(3) . . ?
O1 Se1 O3 97.0(3) . . ?
O2 Se1 O3 97.5(3) . . ?
O4 Se2 O5 103.5(3) . . ?
O4 Se2 O6 96.5(3) . . ?
O5 Se2 O6 98.6(3) . . ?
O7 Se3 O8 103.3(3) . . ?
O7 Se3 O3 96.3(3) . . ?
O8 Se3 O3 99.0(3) . . ?
O1 Zn1 O8 88.8(2) 2_666 1_655 ?
O1 Zn1 O7 177.7(2) 2_666 2_676 ?
O8 Zn1 O7 92.1(2) 1_655 2_676 ?
O1 Zn1 O4 84.7(2) 2_666 . ?
O8 Zn1 O4 172.9(2) 1_655 . ?
O7 Zn1 O4 94.6(2) 2_676 . ?
O1 Zn1 O5 92.1(2) 2_666 2_665 ?
O8 Zn1 O5 96.9(2) 1_655 2_665 ?
O7 Zn1 O5 85.7(2) 2_676 2_665 ?
O4 Zn1 O5 86.0(2) . 2_665 ?
O1 Zn1 O2 95.1(2) 2_666 . ?
O8 Zn1 O2 83.5(2) 1_655 . ?
O7 Zn1 O2 87.2(2) 2_676 . ?
O4 Zn1 O2 94.4(2) . . ?
O5 Zn1 O2 172.9(2) 2_665 . ?
Se1 O1 Zn1 113.1(3) . 2_666 ?
Se1 O2 Zn1 131.5(3) . . ?
Se1 O3 Se3 118.9(3) . . ?
Se2 O4 Zn1 117.3(3) . . ?
Se2 O5 Zn1 114.8(3) . 2_665 ?
Se2 O6 H7 109.5(2) . . ?
Se3 O7 Zn1 121.3(3) . 2_676 ?
Se3 O8 Zn1 117.1(3) . 1_455 ?
C2 N1 C1 110.5(8) . . ?
C2 N1 H1 109.5(5) . . ?
C1 N1 H1 109.5(5) . . ?
C2 N1 H2 109.5(5) . . ?
C1 N1 H2 109.5(5) . . ?
H1 N1 H2 108.1 . . ?
N1 C1 C2 109.5(8) . 2 ?
N1 C1 H3 109.8(5) . . ?
C2 C1 H3 109.8(6) 2 . ?
N1 C1 H4 109.8(5) . . ?
C2 C1 H4 109.8(5) 2 . ?
H3 C1 H4 108.2 . . ?
N1 C2 C1 110.6(8) . 2 ?
N1 C2 H5 109.5(5) . . ?
C1 C2 H5 109.5(5) 2 . ?
N1 C2 H6 109.5(5) . . ?
C1 C2 H6 109.5(6) 2 . ?
H5 C2 H6 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 O1 1.650(5) . ?
Se1 O2 1.670(5) . ?
Se1 O3 1.820(6) . ?
Se2 O4 1.679(5) . ?
Se2 O5 1.683(5) . ?
Se2 O6 1.746(6) . ?
Se3 O7 1.655(6) . ?
Se3 O8 1.675(6) . ?
Se3 O3 1.834(6) . ?
Zn1 O1 2.078(6) 2_666 ?
Zn1 O8 2.101(6) 1_655 ?
Zn1 O7 2.116(6) 2_676 ?
Zn1 O4 2.120(5) . ?
Zn1 O5 2.131(5) 2_665 ?
Zn1 O2 2.137(6) . ?
O1 Zn1 2.078(6) 2_666 ?
O5 Zn1 2.131(5) 2_665 ?
O6 H7 0.82 . ?
O7 Zn1 2.116(6) 2_676 ?
O8 Zn1 2.101(6) 1_455 ?
N1 C2 1.456(13) . ?
N1 C1 1.478(13) . ?
N1 H1 0.90 . ?
N1 H2 0.90 . ?
C1 C2 1.520(13) 2 ?
C1 H3 0.97 . ?
C1 H4 0.97 . ?
C2 C1 1.520(13) 2 ?
C2 H5 0.97 . ?
C2 H6 0.97 . ?
