Ca~3~GeO~4~Cl~2~ with a norbergite-like structure
Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Acta Crystallographica Section C 63 (2007) i69–i72; doi:10.1107/S0108270107030478

data_2016086
_publ_section_title
;
 Ca~3~GeO~4~Cl~2~ with a norbergite-like structure
;
_journal_coeditor_code           EM3006
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i69
_journal_page_last               i72
_journal_paper_doi               10.1107/S0108270107030478
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ca3 Ge O4 Cl2'
_chemical_formula_moiety         'Ca3 Cl2 Ge O4'
_chemical_formula_sum            'Ca3 Cl2 Ge O4'
_chemical_formula_weight         327.73
_chemical_name_systematic
;
tricalcium monogermanate dichloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7045(8)
_cell_length_b                   10.3432(7)
_cell_length_c                   5.7082(4)
_cell_measurement_reflns_used    7524
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.8
_cell_volume                     691.05(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001) [or APEX2?]'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'DIAMOND (Brandenburg, 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 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'three-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  0.0472
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7796
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.372
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_correction_T_min  0.27
_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    3.15
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.512
_refine_ls_extinction_coef       0.0324(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.5214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                880
_reflns_number_total             908
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            em3006.cif
_cod_data_source_block           I
_cod_database_code               2016086
_cod_database_fobs_code          2016086