Pyroxene-type compounds Na<i>M</i>^3+^Ge~2~O~6~, with <i>M</i> = Ga, Mn, Sc and In
Redhammer, Günther J.; Tippelt, Gerold; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614017768

data_2019640
_publ_section_title
;
 Pyroxene-type compounds Na<i>M</i>^3+^Ge~2~O~6~, with <i>M</i> = 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, \w scans at four different \f 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/[\s^2^(Fo^2^)+(0.0135P)^2^+0.7625P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            eg3165sup1.cif
_cod_data_source_block           NScG
_cod_database_code               2019640
_cod_database_fobs_code          2019640