Cu(Cu~0.44~Cr~4.56~)Ge~2~O~12~: a close-packed oxide with CuO~4~ tetrahedra
Redhammer, Günther J.; Roth, Georg; Amthauer, Georg; Acta Crystallographica Section C 63 (2007) i21–i24; doi:10.1107/S0108270107005355

data_2015882
_publ_section_title
;
 Cu(Cu~0.44~Cr~4.56~)Ge~2~O~12~: a close-packed oxide with CuO~4~
 tetrahedra
;
_journal_coeditor_code           BC3029
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i21
_journal_page_last               i24
_journal_paper_doi               10.1107/S0108270107005355
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cu (Cu0.44 Cr4.56) Ge2 O12'
_chemical_formula_moiety         'Cr4.56 Cu1.44 Ge2 O12'
_chemical_formula_sum            'Cr4.56 Cu1.44 Ge2 O12'
_chemical_formula_weight         665.78
_chemical_name_systematic
;
Copper(I,II) pentachromium(III) germanate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   17.176(2)
_cell_length_b                   8.2272(10)
_cell_length_c                   5.8996(7)
_cell_measurement_reflns_used    4794
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.8
_cell_volume                     833.67(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART-Plus (Bruker, 2001)'
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0422
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4822
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.493
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'via equivalents using X-SHAPE (Stoe & Cie 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1245
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         595
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0261P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                481
_reflns_number_total             595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3029.cif
_cod_data_source_block           I
_cod_original_cell_volume        833.68(17)
_cod_database_code               2015882
_cod_database_fobs_code          2015882