Inorganic Polar Blocks into Controlled Acentric Assemblies
Diana Endara; Marie Colmont; Marielle Huvé; Frederic Capet; Julien Lejay; P. Aschehoug; Olivier Mentre; Inorganic Chemistry 51 (2012) 9557–9562; doi:10.1021/ic3014305

data_4330277
_publ_contact_author_email       olivier.mentre@ensc-lille.fr
_publ_contact_author_fax         0033320436814
_publ_contact_author_name        'Dr Olivier Mentre'
_publ_contact_author_phone       0033320337721
_publ_section_title
;
 Inorganic Polar Blocks into Controlled Acentric Assemblies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9557
_journal_page_last               9562
_journal_paper_doi               10.1021/ic3014305
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Bi23.346 Cu4.654 Li4 O72 P12'
_chemical_formula_weight         6726
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2ab'
_symmetry_space_group_name_H-M   'P b n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.4096(4)
_cell_length_b                   5.4333(2)
_cell_length_c                   25.1315(9)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.36
_cell_measurement_theta_min      3.24
_cell_volume                     1557.95(10)
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            71518
_diffrn_reflns_theta_full        37.91
_diffrn_reflns_theta_max         39.88
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    67.649
_exptl_absorpt_correction_T_max  0.215
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2004/1 Bruker AXS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    7.1666
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2841
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.048
_refine_diff_density_max         7.42
_refine_diff_density_min         -8.73
_refine_ls_abs_structure_details
'  4153 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.483(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.86
_refine_ls_goodness_of_fit_ref   2.56
_refine_ls_number_constraints    19
_refine_ls_number_parameters     124
_refine_ls_number_reflns         8748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.0220
_refine_ls_shift/su_mean         0.0039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                5988
_reflns_number_total             8748
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic3014305_si_001_1.cif
_cod_data_source_block           I
_cod_database_code               4330277
_cod_database_fobs_code          4330277