Ca~3~ZnGeO~2~[Ge~4~O~12~]: a Ca‒Zn germanate related to the mineral taikanite
Redhammer, Günther J.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614027466

data_2019770
_publ_section_title
;
 Ca~3~ZnGeO~2~[Ge~4~O~12~]: a Ca--Zn germanate related to the mineral
 taikanite
;
_journal_coeditor_code           FP3002
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614027466
_journal_volume                  71
_journal_year                    2015
_chemical_formula_analytical     Ca3ZnGeO2[Ge4O12]
_chemical_formula_iupac          'Ca3 Zn Ge O2 [Ge4 O12]'
_chemical_formula_moiety         'Ca3 Ge5 O14 Zn'
_chemical_formula_sum            'Ca3 Ge5 O14 Zn'
_chemical_formula_weight         772.56
_chemical_name_common            taikanite-type
_chemical_name_systematic
;
Tricalcium zinc germanium dioxide dodecaoxidotetragermanate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.923
_cell_volume                     559.5(3)
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;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
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;
APEX2 (Bruker, 2012)
;
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DIAMOND (Brandenburg,2006)
;
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WinGX  (Farrugia, 2012)
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SHELXL2012 (Sheldrick, 2008)
;
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SHELXS2012 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device       '3-circle diffractometer'
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'rotation, \w-scans at 4 different \f positions'
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -6
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.803
_diffrn_reflns_theta_min         2.923
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_exptl_absorpt_correction_T_max  0.746
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;
(APEX2; Bruker, 2012)
;
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;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(3)
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_refine_ls_number_reflns         1481
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.5647P]
 where P=(Fo^2^+2Fc^2^)/3
;
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_shelxl_version_number           .000002012