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_4332366
_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 Ge2.28 Na2 O12 Si1.72'
_chemical_formula_weight         642.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.01(3)
_cell_angle_beta                 93.37(3)
_cell_angle_gamma                88.13(3)
_cell_formula_units_Z            1
_cell_length_a                   6.1520(12)
_cell_length_b                   7.6550(15)
_cell_length_c                   5.3650(11)
_cell_measurement_temperature    298(2)
_cell_volume                     246.65(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2296
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    13.585
_exptl_absorpt_correction_T_max  0.6125
_exptl_absorpt_correction_T_min  0.2925
_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    4.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.018(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   0.893
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+2.2852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                927
_reflns_number_total             943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060292qsup1.cif
_cod_data_source_block           cd1421Na2Cu3Ge2.28(1)Si1.72(1)O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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_cell_volume        246.65(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332366