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_2016855
_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          'Li Cr Ge2 O6'
_chemical_formula_moiety         'Cr Ge2 O6, Li'
_chemical_formula_sum            'Cr Ge2 Li O6'
_chemical_formula_weight         300.12
_chemical_name_systematic        'lithium chromium digermanate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.905(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7989(7)
_cell_length_b                   8.7190(7)
_cell_length_c                   5.3410(4)
_cell_measurement_reflns_used    5160
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      3.21
_cell_volume                     431.70(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    'SHELXS97 (Sheldrick, 2008)'
_database_code_amcsd             0010349
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0514
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5160
_diffrn_reflns_theta_full        28.8
_diffrn_reflns_theta_max         28.8
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.249
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_correction_T_min  0.12
_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    4.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       0.0509(18)
_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   1.115
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.6726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                1001
_reflns_number_total             1064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3169.cif
_cod_data_source_block           II
_cod_database_code               2016855
_cod_database_fobs_code          2016855
_amcsd_formula_title             LiCrGe2O6