#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/96/2019642.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_2019642
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     NaGaGe2O6
_chemical_formula_iupac          'Na Ga Ge2 O6'
_chemical_formula_moiety         'Ga Ge2 O6, Na'
_chemical_formula_sum            'Ga Ge2 Na O6'
_chemical_formula_weight         333.93
_chemical_name_common            pyroxene
_chemical_name_systematic
;
Sodium gallium 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'
_cell_angle_alpha                90
_cell_angle_beta                 107.5419(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9279(9)
_cell_length_b                   8.8550(8)
_cell_length_c                   5.4680(6)
_cell_measurement_reflns_used    2544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      3.15
_cell_volume                     458.35(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2544
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.642
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    18.912
_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    4.839
_exptl_crystal_description       isometric
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.805
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0237P)²+0.9355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                382
_reflns_number_total             489
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3165sup1.cif
_cod_data_source_block           NGaG
_cod_database_code               2019642
_cod_database_fobs_code          2019642
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 0.3016(4) 0.25 0.0150(8) Uani d 1
Ga Ga1 0 0.90672(11) 0.25 0.0061(2) Uani d 1
Ge Ge1 0.28868(6) 0.09561(7) 0.22575(12) 0.00600(19) Uani d 1
O O2 0.3580(4) 0.2737(5) 0.3025(8) 0.0105(9) Uani d 1
O O1 0.1039(4) 0.0798(5) 0.1262(8) 0.0062(9) Uani d 1
O O3 0.3617(4) 0.0098(5) 0.0076(8) 0.0089(9) 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'
Ga Ga 0.2307 1.6083 '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
O1 Na1 O1 2 . 70.8(2)
O1 Na1 O3 2 4 133.04(14)
O1 Na1 O3 . 4 123.40(13)
O1 Na1 O3 2 3_455 123.40(13)
O1 Na1 O3 . 3_455 133.04(14)
O3 Na1 O3 4 3_455 81.8(2)
O1 Na1 O2 2 8_455 83.99(16)
O1 Na1 O2 . 8_455 70.90(15)
O3 Na1 O2 4 8_455 141.93(18)
O3 Na1 O2 3_455 8_455 67.24(14)
O1 Na1 O2 2 7_556 70.90(15)
O1 Na1 O2 . 7_556 83.99(16)
O3 Na1 O2 4 7_556 67.24(14)
O3 Na1 O2 3_455 7_556 141.93(18)
O2 Na1 O2 8_455 7_556 149.3(3)
O1 Na1 O3 2 7 160.96(16)
O1 Na1 O3 . 7 91.62(12)
O3 Na1 O3 4 7 62.67(9)
O3 Na1 O3 3_455 7 63.66(16)
O2 Na1 O3 8_455 7 83.39(13)
O2 Na1 O3 7_556 7 115.55(13)
O1 Na1 O3 2 8_456 91.62(12)
O1 Na1 O3 . 8_456 160.96(16)
O3 Na1 O3 4 8_456 63.66(16)
O3 Na1 O3 3_455 8_456 62.67(9)
O2 Na1 O3 8_455 8_456 115.55(13)
O2 Na1 O3 7_556 8_456 83.39(13)
O3 Na1 O3 7 8_456 106.7(2)
O2 Ga1 O2 3_455 4 104.5(3)
O2 Ga1 O1 3_455 6_566 93.27(17)
O2 Ga1 O1 4 6_566 90.89(16)
O2 Ga1 O1 3_455 5_565 90.89(16)
O2 Ga1 O1 4 5_565 93.27(17)
O1 Ga1 O1 6_566 5_565 173.2(2)
O2 Ga1 O1 3_455 1_565 163.96(17)
O2 Ga1 O1 4 1_565 86.83(18)
O1 Ga1 O1 6_566 1_565 97.94(15)
O1 Ga1 O1 5_565 1_565 76.96(17)
O2 Ga1 O1 3_455 2_565 86.83(18)
O2 Ga1 O1 4 2_565 163.96(17)
O1 Ga1 O1 6_566 2_565 76.96(17)
O1 Ga1 O1 5_565 2_565 97.94(15)
O1 Ga1 O1 1_565 2_565 84.6(2)
O2 Ge1 O3 . . 110.3(2)
O2 Ge1 O1 . . 116.88(19)
O3 Ge1 O1 . . 111.34(19)
O2 Ge1 O3 . 6_556 104.10(19)
O3 Ge1 O3 . 6_556 102.78(13)
O1 Ge1 O3 . 6_556 110.22(18)
Ge1 O3 Ge1 . 6 133.1(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Na1 O1 . 2.409(5)
Na1 O3 4 2.438(5)
Na1 O2 8_455 2.518(4)
Na1 O3 7 2.797(5)
Ga1 O2 3_455 1.924(4)
Ga1 O1 6_566 2.008(4)
Ga1 O1 1_565 2.072(4)
Ge1 O2 . 1.721(4)
Ge1 O3 . 1.746(4)
Ge1 O1 . 1.754(4)
Ge1 O3 6_556 1.760(4)
