#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/08/4500875.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_4500875
loop_
_publ_author_name
'Wang, Guojian'
'Huang, Yisheng'
'Zhang, Lizhen'
'Guo, Shengping'
'Xu, Gang'
'Lin, Zhoubin'
'Wang, Guofu'
_publ_section_title
;
 Growth, Structure, and Optical Properties of the
 Cr3+:K0.6(Mg0.3Sc0.7)2(MoO4)3Crystal
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3895
_journal_paper_doi               10.1021/cg200438p
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'K0.6 Mg0.6 Mo3 O12 Sc1.4'
_chemical_formula_weight         580.81
_chemical_name_common            K0.6Mg0.6Mo3O12Sc1.4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.4300(8)
_cell_length_b                   9.4300(8)
_cell_length_c                   24.337(4)
_cell_measurement_reflns_used    1691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0038
_cell_volume                     1874.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Mercury CCD '
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            4208
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.939
_exptl_absorpt_correction_T_max  0.3845
_exptl_absorpt_correction_T_min  0.3018
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0150
_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)+(0.0485P)²+2.9109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                469
_reflns_number_total             477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200438p_si_001.cif
_cod_data_source_block           a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'K0.60 Mg0.60 Mo3 O12 Sc1.40'
_cod_database_code               4500875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Mo1 Mo 0.38405(3) 0.3333 0.0833 0.0094(2) Uani 1 2 d S
Mg1 Mg 0.3333 0.6667 0.02398(3) 0.0093(2) Uani 0.30 3 d SP
Sc1 Sc 0.3333 0.6667 0.02398(3) 0.0093(2) Uani 0.70 3 d SP
K1 K 0.3333 0.6667 0.1667 0.0353(7) Uani 0.60 6 d SP
O2 O 0.3627(3) 0.5065(3) 0.07413(9) 0.0227(4) Uani 1 1 d .
O1 O 0.4734(3) 0.3015(3) 0.02551(9) 0.0291(5) Uani 1 1 d .
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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 Mo1 O1 110.49(18) 17_554 .
O1 Mo1 O2 110.32(11) 17_554 17_554
O1 Mo1 O2 108.25(11) . 17_554
O1 Mo1 O2 108.25(11) 17_554 .
O1 Mo1 O2 110.32(11) . .
O2 Mo1 O2 109.20(15) 17_554 .
O1 Mo1 K1 77.24(9) 17_554 .
O1 Mo1 K1 144.12(8) . .
O2 Mo1 K1 100.84(7) 17_554 .
O2 Mo1 K1 38.11(7) . .
O1 Mo1 K1 144.12(8) 17_554 16_444
O1 Mo1 K1 77.24(9) . 16_444
O2 Mo1 K1 38.11(7) 17_554 16_444
O2 Mo1 K1 100.84(7) . 16_444
K1 Mo1 K1 117.748(7) . 16_444
O2 Mg1 O2 88.64(9) 2_665 3_565
O2 Mg1 O2 88.64(9) 2_665 .
O2 Mg1 O2 88.64(9) 3_565 .
O2 Mg1 O1 91.11(10) 2_665 20_565
O2 Mg1 O1 90.49(9) 3_565 20_565
O2 Mg1 O1 179.11(10) . 20_565
O2 Mg1 O1 179.11(10) 2_665 21
O2 Mg1 O1 91.11(10) 3_565 21
O2 Mg1 O1 90.49(9) . 21
O1 Mg1 O1 89.75(10) 20_565 21
O2 Mg1 O1 90.49(9) 2_665 19_665
O2 Mg1 O1 179.11(10) 3_565 19_665
O2 Mg1 O1 91.11(10) . 19_665
O1 Mg1 O1 89.75(10) 20_565 19_665
O1 Mg1 O1 89.75(10) 21 19_665
O2 Mg1 K1 53.78(7) 2_665 .
O2 Mg1 K1 53.78(7) 3_565 .
O2 Mg1 K1 53.78(7) . .
O1 Mg1 K1 125.44(7) 20_565 .
O1 Mg1 K1 125.44(7) 21 .
O1 Mg1 K1 125.44(7) 19_665 .
O2 K1 O2 62.02(7) 3_565 2_665
O2 K1 O2 62.02(7) 3_565 .
O2 K1 O2 62.02(7) 2_665 .
O2 K1 O2 180.0 3_565 27
O2 K1 O2 117.98(7) 2_665 27
O2 K1 O2 117.98(7) . 27
O2 K1 O2 117.98(7) 3_565 26_455
O2 K1 O2 180.0 2_665 26_455
O2 K1 O2 117.98(7) . 26_455
O2 K1 O2 62.02(7) 27 26_455
O2 K1 O2 117.98(7) 3_565 25_565
O2 K1 O2 117.98(7) 2_665 25_565
O2 K1 O2 180.00(11) . 25_565
O2 K1 O2 62.02(7) 27 25_565
O2 K1 O2 62.02(7) 26_455 25_565
O2 K1 Mg1 36.50(4) 3_565 .
O2 K1 Mg1 36.50(4) 2_665 .
O2 K1 Mg1 36.50(4) . .
O2 K1 Mg1 143.50(4) 27 .
O2 K1 Mg1 143.50(4) 26_455 .
O2 K1 Mg1 143.50(4) 25_565 .
O2 K1 Sc1 143.50(4) 3_565 25_565
O2 K1 Sc1 143.50(4) 2_665 25_565
O2 K1 Sc1 143.50(4) . 25_565
O2 K1 Sc1 36.50(4) 27 25_565
O2 K1 Sc1 36.50(4) 26_455 25_565
O2 K1 Sc1 36.50(4) 25_565 25_565
Mg1 K1 Sc1 180.0 . 25_565
O2 K1 Mg1 143.50(4) 3_565 25_565
O2 K1 Mg1 143.50(4) 2_665 25_565
O2 K1 Mg1 143.50(4) . 25_565
O2 K1 Mg1 36.50(4) 27 25_565
O2 K1 Mg1 36.50(4) 26_455 25_565
O2 K1 Mg1 36.50(4) 25_565 25_565
Mg1 K1 Mg1 180.0 . 25_565
Sc1 K1 Mg1 0.0 25_565 25_565
O2 K1 Mo1 22.76(4) 3_565 3_565
O2 K1 Mo1 80.47(5) 2_665 3_565
O2 K1 Mo1 81.63(5) . 3_565
O2 K1 Mo1 157.24(4) 27 3_565
O2 K1 Mo1 99.53(5) 26_455 3_565
O2 K1 Mo1 98.37(5) 25_565 3_565
Mg1 K1 Mo1 59.241(5) . 3_565
Sc1 K1 Mo1 120.79(1) 25_565 3_565
Mg1 K1 Mo1 120.79(1) 25_565 3_565
O2 K1 Mo1 157.24(4) 3_565 27
O2 K1 Mo1 99.53(5) 2_665 27
O2 K1 Mo1 98.37(5) . 27
O2 K1 Mo1 22.76(4) 27 27
O2 K1 Mo1 80.47(5) 26_455 27
O2 K1 Mo1 81.63(5) 25_565 27
Mg1 K1 Mo1 120.760(5) . 27
Sc1 K1 Mo1 59.241(5) 25_565 27
Mg1 K1 Mo1 59.241(5) 25_565 27
Mo1 K1 Mo1 180.0 3_565 27
Mo1 O2 Mg1 151.02(13) . .
Mo1 O2 K1 119.14(9) . .
Mg1 O2 K1 89.71(8) . .
Mo1 O1 Sc1 155.34(15) . 19_665
Mo1 O1 Mg1 155.34(15) . 19_665
Sc1 O1 Mg1 0.00(4) 19_665 19_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.742(2) 17_554
Mo1 O1 1.742(2) .
Mo1 O2 1.756(2) 17_554
Mo1 O2 1.756(2) .
Mo1 K1 3.9656(3) .
Mo1 K1 3.9656(3) 16_444
Mg1 O2 2.066(2) 2_665
Mg1 O2 2.066(2) 3_565
Mg1 O2 2.066(2) .
Mg1 O1 2.077(2) 20_565
Mg1 O1 2.077(2) 21
Mg1 O1 2.077(2) 19_665
Mg1 K1 3.4727(10) .
K1 O2 2.802(2) 3_565
K1 O2 2.802(2) 2_665
K1 O2 2.802(2) .
K1 O2 2.802(2) 27
K1 O2 2.802(2) 26_455
K1 O2 2.802(2) 25_565
K1 Sc1 3.4728(10) 25_565
K1 Mg1 3.4728(10) 25_565
K1 Mo1 3.9656(3) 3_565
K1 Mo1 3.9656(3) 27
O1 Sc1 2.077(2) 19_665
O1 Mg1 2.077(2) 19_665
