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_4330278
_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            'Bi39.615 Cu5.671 Li6.72 O120 P20'
_chemical_formula_weight         11225.1
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      40
_symmetry_space_group_name_Hall  'B 2 -2b'
_symmetry_space_group_name_H-M   'B b m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.5048(10)
_cell_length_b                   5.4565(6)
_cell_length_c                   41.656(3)
_cell_measurement_reflns_used    1601
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.30
_cell_volume                     2615.0(4)
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            20905
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    67.940
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.141156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2004/1 Bruker AXS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    7.1257
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4733
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.064
_refine_diff_density_max         3.20
_refine_diff_density_min         -5.83
_refine_ls_abs_structure_details
'  1864 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.54
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_number_constraints    27
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.0251
_refine_ls_shift/su_mean         0.0026
_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          0.0604
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                2317
_reflns_number_total             3626
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic3014305_si_001_2.cif
_cod_data_source_block           (II)
_cod_database_code               4330278
_cod_database_fobs_code          4330278