Trigonal sodium calcium germanate, Na~2.54~Ca~1.73~Ge~3~O~9~
Nishi, Fumito; Acta Crystallographica Section C 57 (2001) 1231–1233; doi:10.1107/S0108270101012963

data_2012328
_publ_section_title
;
 Trigonal sodium calcium germanate, Na~2.54~Ca~1.73~Ge~3~O~9~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1231
_journal_page_last               1233
_journal_paper_doi               10.1107/S0108270101012963
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Ca1.73 Ge3 Na2.54 O9'
_chemical_formula_sum            'Ca1.73 Ge3 Na2.54 O9'
_chemical_formula_weight         489.5
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.780(2)
_cell_length_b                   10.780(2)
_cell_length_c                   13.449(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      10.5
_cell_volume                     1353.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    'Please provide details'
_computing_structure_refinement  'LINUS (Coppens & Hamilton, 1970)'
_computing_structure_solution    'ORFFE (Busing et al., 1964)'
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .063
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4377
_diffrn_reflns_theta_max         40.0
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.07
_exptl_absorpt_correction_T_max  .158
_exptl_absorpt_correction_T_min  .114
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'International Tables, Vol. 2, Table 5.3.6B'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.60
_exptl_crystal_density_meas      ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2937.0
_exptl_crystal_size_rad          .14
_refine_diff_density_max         1.1
_refine_diff_density_min         -.1
_refine_ls_extinction_coef       .000050(2)
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2142
_refine_ls_R_factor_gt           .062
_refine_ls_shift/su_max          .04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .068
_reflns_number_gt                2142
_reflns_number_total             3108
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            iz1014.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1353.5(3)
_cod_original_sg_symbol_H-M      'P3 1 21'
_cod_database_code               2012328