#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302741.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_4302741
loop_
_publ_author_name
'Fang Kong'
'Qi-Pu Lin'
'Fei-Yan Yi'
'Jiang-Gao Mao'
_publ_section_title
;
Explorations of New Phases in the GaIII/InIII-CuII-SeIV-O System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6794
_journal_page_last               6803
_journal_paper_doi               10.1021/ic900756u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Cu Ga2 O10 Se3'
_chemical_formula_weight         599.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           53
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_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            4
_cell_length_a                   6.495(2)
_cell_length_b                   9.598(3)
_cell_length_c                   13.443(5)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.1218
_cell_volume                     838.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6171
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    21.973
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0213
_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)+(0.0394P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                900
_reflns_number_total             1042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900756u_si_002_2.cif
_cod_data_source_block           CuGa2Se3O10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               4302741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y, z'
'x-1/2, -y, 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
Ga1 Ga 0.2500 0.21097(7) 0.2500 0.02024(17) Uani 1 2 d S . .
Ga2 Ga 0.0000 0.00337(7) 0.38092(5) 0.02323(18) Uani 1 2 d S . .
Cu Cu 0.2500 0.67147(6) 0.2500 0.01353(16) Uani 1 2 d S . .
Se1 Se 0.0000 0.44065(5) 0.12194(4) 0.01587(15) Uani 1 2 d S . .
Se2 Se 0.0000 0.90617(5) 0.11980(4) 0.01576(15) Uani 1 2 d S . .
Se3 Se 0.0000 0.68914(5) 0.46647(4) 0.01286(14) Uani 1 2 d S . .
O1 O 0.0000 0.1538(3) 0.2932(3) 0.0131(7) Uani 1 2 d S . .
O2 O 0.2028(4) 0.3364(3) 0.1429(2) 0.0208(6) Uani 1 1 d . . .
O3 O 0.0000 0.5422(4) 0.2287(3) 0.0239(9) Uani 1 2 d S . .
O4 O 0.0000 0.8270(4) 0.2361(4) 0.0380(13) Uani 1 2 d S . .
O5 O 0.1975(4) 1.0181(3) 0.1323(2) 0.0245(7) Uani 1 1 d . . .
O6 O 0.2077(4) 0.6707(3) 0.3914(2) 0.0182(6) Uani 1 1 d . . .
O7 O 0.0000 0.8666(4) 0.4824(3) 0.0179(8) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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 Ga1 O1 144.7(2) 6_656 . ?
O1 Ga1 O2 106.87(13) 6_656 4 ?
O1 Ga1 O2 95.36(14) . 4 ?
O1 Ga1 O2 95.36(14) 6_656 . ?
O1 Ga1 O2 106.87(13) . . ?
O2 Ga1 O2 101.46(17) 4 . ?
O1 Ga2 O7 173.14(16) . 1_545 ?
O1 Ga2 O5 83.56(8) . 4_545 ?
O7 Ga2 O5 96.56(9) 1_545 4_545 ?
O1 Ga2 O5 83.56(8) . 6_546 ?
O7 Ga2 O5 96.56(9) 1_545 6_546 ?
O5 Ga2 O5 166.82(17) 4_545 6_546 ?
O1 Ga2 O7 95.06(15) . 5_566 ?
O7 Ga2 O7 78.08(16) 1_545 5_566 ?
O5 Ga2 O7 91.97(9) 4_545 5_566 ?
O5 Ga2 O7 91.97(9) 6_546 5_566 ?
O6 Cu O6 179.55(15) 4 . ?
O6 Cu O3 88.45(13) 4 . ?
O6 Cu O3 91.28(13) . . ?
O6 Cu O3 91.28(13) 4 6_656 ?
O6 Cu O3 88.45(13) . 6_656 ?
O3 Cu O3 106.07(17) . 6_656 ?
O6 Cu O4 88.93(15) 4 6_656 ?
O6 Cu O4 91.37(15) . 6_656 ?
O3 Cu O4 173.96(14) . 6_656 ?
O3 Cu O4 79.43(13) 6_656 6_656 ?
O6 Cu O4 91.37(15) 4 . ?
O6 Cu O4 88.93(15) . . ?
O3 Cu O4 79.43(13) . . ?
O3 Cu O4 173.96(14) 6_656 . ?
O4 Cu O4 95.19(17) 6_656 . ?
O2 Se1 O2 103.44(18) 7 . ?
O2 Se1 O3 101.31(12) 7 . ?
O2 Se1 O3 101.31(12) . . ?
O5 Se2 O5 99.43(18) . 7 ?
O5 Se2 O4 100.91(14) . . ?
O5 Se2 O4 100.91(14) 7 . ?
O6 Se3 O6 105.55(19) 7 . ?
O6 Se3 O7 100.25(11) 7 . ?
O6 Se3 O7 100.25(12) . . ?
Ga1 O1 Ga1 127.6(2) 6_556 . ?
Ga1 O1 Ga2 115.96(10) 6_556 . ?
Ga1 O1 Ga2 115.96(10) . . ?
Se1 O2 Ga1 129.13(16) . . ?
Se1 O3 Cu 116.91(13) . . ?
Se1 O3 Cu 116.91(13) . 6_556 ?
Cu O3 Cu 103.79(16) . 6_556 ?
Se2 O4 Cu 111.77(18) . 6_556 ?
Se2 O4 Cu 111.77(18) . . ?
Cu O4 Cu 94.37(16) 6_556 . ?
Se2 O5 Ga2 134.68(16) . 6_666 ?
Se3 O6 Cu 134.69(16) . . ?
Se3 O7 Ga2 126.8(2) . 1_565 ?
Se3 O7 Ga2 131.3(2) . 5_566 ?
Ga2 O7 Ga2 101.92(16) 1_565 5_566 ?
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
Ga1 O1 1.8095(17) 6_656 ?
Ga1 O1 1.8095(16) . ?
Ga1 O2 1.902(3) 4 ?
Ga1 O2 1.902(3) . ?
Ga2 O1 1.864(4) . ?
Ga2 O7 1.893(4) 1_545 ?
Ga2 O5 1.978(3) 4_545 ?
Ga2 O5 1.978(3) 6_546 ?
Ga2 O7 2.222(4) 5_566 ?
Cu O6 1.921(3) 4 ?
Cu O6 1.921(3) . ?
Cu O3 2.063(2) . ?
Cu O3 2.063(2) 6_656 ?
Cu O4 2.214(3) 6_656 ?
Cu O4 2.214(3) . ?
Se1 O2 1.678(3) 7 ?
Se1 O2 1.678(3) . ?
Se1 O3 1.735(4) . ?
Se2 O5 1.681(3) . ?
Se2 O5 1.681(3) 7 ?
Se2 O4 1.738(4) . ?
Se3 O6 1.694(3) 7 ?
Se3 O6 1.694(3) . ?
Se3 O7 1.717(4) . ?
O1 Ga1 1.8095(16) 6_556 ?
O3 Cu 2.063(2) 6_556 ?
O4 Cu 2.214(3) 6_556 ?
O5 Ga2 1.978(3) 6_666 ?
O7 Ga2 1.893(4) 1_565 ?
O7 Ga2 2.222(4) 5_566 ?
