Dicalcium heptagermanate Ca~2~Ge~7~O~16~ revised
Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Acta Crystallographica Section C 63 (2007) i47–i50; doi:10.1107/S010827010702269X

data_2016027
_publ_section_title
;
 Dicalcium heptagermanate Ca~2~Ge~7~O~16~ revised
;
_journal_coeditor_code           FA3088
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i47
_journal_page_last               i50
_journal_paper_doi               10.1107/S010827010702269X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ca2 Ge7 O16'
_chemical_formula_moiety         'Ge7 O16, 2(Ca)'
_chemical_formula_sum            'Ca2 Ge7 O16'
_chemical_formula_weight         844.43
_chemical_name_systematic
;
dicalcium heptagermanate
;
_space_group_IT_number           117
_space_group_name_Hall           'P -4 -2ab'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2ab'
_symmetry_space_group_name_H-M   'P -4 b 2'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3391(6)
_cell_length_b                   11.3391(6)
_cell_length_c                   4.6371(2)
_cell_measurement_reflns_used    7055
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.54
_cell_volume                     596.22(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'Diamond (Version 3.0; Pennington,1999)'
_computing_publication_material  'WinGX (Version 1.70.01; Farrugia 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker 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  0.0595
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7055
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.369
_exptl_absorpt_correction_T_max  0.28
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents using X-SHAPE (Stoe & Cie 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.809
_refine_ls_abs_structure_details '(Flack, 1983), 296 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.6217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                748
_reflns_number_total             764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fa3088.cif
_cod_data_source_block           I
_cod_database_code               2016027
_cod_database_fobs_code          2016027