New Cuprates Featuring Ladderlike Periodic Arrays of [Cu3O8]10-Trimeric Magnetic Nanostructures
Mo, Xunhua; Etheredge, Kristen M. S.; Hwu, Shiou-Jyh; Huang, Qun; Inorganic Chemistry 45 (2006) 3478–3480; doi:10.1021/ic060292q

data_4332364
_publ_section_title
;
 New Cuprates Featuring Ladderlike Periodic Arrays of [Cu3O8]10-Trimeric
 Magnetic Nanostructures
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3478
_journal_page_last               3480
_journal_paper_doi               10.1021/ic060292q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Cu3 Ge4 Na2 O12'
_chemical_formula_weight         718.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.36(3)
_cell_angle_beta                 93.28(3)
_cell_angle_gamma                87.53(3)
_cell_formula_units_Z            1
_cell_length_a                   6.1876(12)
_cell_length_b                   7.6979(15)
_cell_length_c                   5.4801(11)
_cell_measurement_temperature    298(2)
_cell_volume                     254.43(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2176
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    17.955
_exptl_absorpt_correction_T_max  0.6149
_exptl_absorpt_correction_T_min  0.1613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Jacobson, R.A. REQAB, subroutine of Crystal Clear;Rigaku/MSC:
 The Woodlands, TX, 1999.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.309
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+2.7942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                836
_reflns_number_total             884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060292qsup1.cif
_cod_data_source_block           cd1374Na2Cu3Ge4O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332364