#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/96/2019640.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019640
loop_
_publ_author_name
'Redhammer, Günther J.'
'Tippelt, Gerold'
_publ_section_title
;
 Pyroxene-type compounds NaM³⁺Ge₂O₆, with M = Ga, Mn,
 Sc and In
;
_journal_coeditor_code           EG3165
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614017768
_journal_volume                  70
_journal_year                    2014
_chemical_formula_analytical     NaScGe2O6
_chemical_formula_iupac          'Na Sc Ge2 O6'
_chemical_formula_moiety         'Ge2 Na O6 Sc'
_chemical_formula_sum            'Ge2 Na O6 Sc'
_chemical_formula_weight         309.13
_chemical_name_common            pyroxene
_chemical_name_systematic
;
Sodium scandium germanate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.3051(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1705(7)
_cell_length_b                   9.1545(7)
_cell_length_c                   5.5715(4)
_cell_measurement_reflns_used    3175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.874
_cell_measurement_theta_min      3.058
_cell_volume                     495.26(6)
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'APEX2 (Bruker, 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method
'rotation, ω scans at four different φ positions'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3175
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.874
_diffrn_reflns_theta_min         3.058
_exptl_absorpt_coefficient_mu    13.432
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.689
_refine_ls_extinction_coef       0.0561(13)
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0135P)²+0.7625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0372
_reflns_number_gt                672
_reflns_number_total             680
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3165sup1.cif
_cod_data_source_block           NScG
_cod_database_code               2019640
_cod_database_fobs_code          2019640
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Na Na1 0 0.30340(12) 0.25 0.0164(2) Uani d 1
Sc Sc1 0 0.90134(4) 0.25 0.00433(11) Uani d 1
Ge Ge1 0.28988(2) 0.09154(2) 0.24018(3) 0.00447(10) Uani d 1
O O2 0.35888(13) 0.26275(13) 0.3104(2) 0.0099(2) Uani d 1
O O1 0.11062(13) 0.07983(12) 0.1369(2) 0.0056(2) Uani d 1
O O3 0.35954(12) 0.00987(15) 0.0190(2) 0.0097(3) Uani d 1
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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Ge Ge 0.1547 1.8001 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Na1 O3 4 3_455 80.97(7)
O3 Na1 O1 4 2 136.32(4)
O3 Na1 O1 3_455 2 121.32(4)
O3 Na1 O1 4 . 121.32(4)
O3 Na1 O1 3_455 . 136.32(4)
O1 Na1 O1 2 . 70.40(6)
O3 Na1 O2 4 8_455 139.52(5)
O3 Na1 O2 3_455 8_455 66.76(4)
O1 Na1 O2 2 8_455 83.07(5)
O1 Na1 O2 . 8_455 74.18(4)
O3 Na1 O2 4 7_556 66.76(4)
O3 Na1 O2 3_455 7_556 139.52(5)
O1 Na1 O2 2 7_556 74.19(4)
O1 Na1 O2 . 7_556 83.07(5)
O2 Na1 O2 8_455 7_556 152.15(7)
O3 Na1 O3 4 8_456 65.26(5)
O3 Na1 O3 3_455 8_456 61.69(3)
O1 Na1 O3 2 8_456 91.40(4)
O1 Na1 O3 . 8_456 159.20(5)
O2 Na1 O3 8_455 8_456 114.64(4)
O2 Na1 O3 7_556 8_456 82.27(4)
O3 Na1 O3 4 7 61.69(3)
O3 Na1 O3 3_455 7 65.26(5)
O1 Na1 O3 2 7 159.20(5)
O1 Na1 O3 . 7 91.40(4)
O2 Na1 O3 8_455 7 82.27(4)
O2 Na1 O3 7_556 7 114.64(4)
O3 Na1 O3 8_456 7 108.12(6)
O2 Sc1 O2 3_455 4 102.07(7)
O2 Sc1 O1 3_455 6_566 94.02(5)
O2 Sc1 O1 4 6_566 91.84(5)
O2 Sc1 O1 3_455 5_565 91.84(5)
O2 Sc1 O1 4 5_565 94.02(5)
O1 Sc1 O1 6_566 5_565 170.68(6)
O2 Sc1 O1 3_455 1_565 166.73(5)
O2 Sc1 O1 4 1_565 88.24(5)
O1 Sc1 O1 6_566 1_565 93.98(4)
O1 Sc1 O1 5_565 1_565 78.98(5)
O2 Sc1 O1 3_455 2_565 88.24(5)
O2 Sc1 O1 4 2_565 166.73(5)
O1 Sc1 O1 6_566 2_565 78.98(5)
O1 Sc1 O1 5_565 2_565 93.98(4)
O1 Sc1 O1 1_565 2_565 82.92(6)
O2 Ge1 O1 . . 116.63(6)
O2 Ge1 O3 . . 108.99(6)
O1 Ge1 O3 . . 109.99(5)
O2 Ge1 O3 . 6_556 104.46(6)
O1 Ge1 O3 . 6_556 111.35(5)
O3 Ge1 O3 . 6_556 104.63(4)
Ge1 O3 Ge1 . 6 134.34(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Na1 O3 4 2.4852(16)
Na1 O1 . 2.5046(15)
Na1 O2 8_455 2.5165(13)
Na1 O3 8_456 2.9124(14)
Sc1 O2 3_455 2.0176(12)
Sc1 O1 6_566 2.1214(12)
Sc1 O1 1_565 2.1804(12)
Ge1 O2 . 1.7144(12)
Ge1 O1 . 1.7442(13)
Ge1 O3 . 1.7605(11)
Ge1 O3 6_556 1.7669(12)
