Ca~7.96~Cu~0.04~Ge~5~O~18~: a new calcium germanate with GeO~4~ and Ge~3~O~10~ units
Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Acta Crystallographica Section C 62 (2006) i94–i96; doi:10.1107/S010827010604176X

data_2015637
_publ_section_title
;
 Ca~7.96~Cu~0.04~Ge~5~O~18~: a new calcium germanate with GeO~4~ and
 Ge~3~O~10~ units
;
_journal_coeditor_code           FA3041
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i94
_journal_page_last               i96
_journal_paper_doi               10.1107/S010827010604176X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ca7.96 Cu0.04 Ge5 O18'
_chemical_formula_moiety         'Ge3 O10 , 2Ge O4 , 7.96Ca , 0.04Cu'
_chemical_formula_sum            'Ca7.96 Cu0.04 Ge5 O18'
_chemical_formula_weight         972.53
_chemical_name_systematic        ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   5.2436(2)
_cell_length_b                   11.6079(5)
_cell_length_c                   28.9238(11)
_cell_measurement_reflns_used    17356
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.8
_cell_volume                     1760.51(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method
'rotation, \w scans at four different \f positions'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            19710
_diffrn_reflns_theta_full        28.82
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.897
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents using X-SHAPE (Stoe & Cie 1996)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1857.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.575
_refine_ls_extinction_coef       0.00105(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.7889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                1930
_reflns_number_total             2229
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3041.cif
_cod_data_source_block           I
_cod_database_code               2015637
_cod_database_fobs_code          2015637