Chromium-based clinopyroxene-type germanates NaCrGe~2~O~6~ and LiCrGe~2~O~6~ at 298K
Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Acta Crystallographica, Section C: Crystal Structure Communications 64 (2008) i97–i102; doi:10.1107/S0108270108037633

data_2016854
_publ_section_title
;
 Chromium-based clinopyroxene-type germanates NaCrGe~2~O~6~ and
 LiCrGe~2~O~6~ at 298K
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           FA3169
_journal_issue                   12
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              i97
_journal_page_last               i102
_journal_paper_doi               10.1107/S0108270108037633
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na Cr Ge2 O6'
_chemical_formula_moiety         'Cr Ge2 O6, Na'
_chemical_formula_sum            'Cr Ge2 Na O6'
_chemical_formula_weight         316.17
_chemical_name_systematic        'sodium chromium digermanate'
_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                 107.5480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9151(8)
_cell_length_b                   8.8441(7)
_cell_length_c                   5.4595(4)
_cell_measurement_reflns_used    6821
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      3.15
_cell_volume                     456.47(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Pennington, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_database_code_amcsd             0010348
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method
'rotation, \w-scans at 4 different \f positions'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_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       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2696
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.468
_exptl_absorpt_correction_T_max  0.285
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents using X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.581
_refine_ls_extinction_coef       0.0030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+1.6562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                548
_reflns_number_total             559
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3169.cif
_cod_data_source_block           I
_cod_database_code               2016854
_cod_database_fobs_code          2016854
_amcsd_formula_title             NaCrGe2O6