Crystal Chemistry of the Noncentrosymmetric Eulytites: A3Bi(XO4)3 (X = V, A = Pb; X = P, A = Ca, Cd, Sr, Pb)
Prangya Parimita Sahoo; T. N. Guru Row; Inorganic Chemistry 49 (2010) 10013–10021; doi:10.1021/ic101316u

data_4316933
_publ_contact_author_address
; 
Prof. T. N. Guru Row
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore 560012
India 
;
_publ_contact_author_email       ssctng@sscu.iisc.ernet.in
_publ_contact_author_fax         '(91) 80 2360 1310'
_publ_contact_author_name
;
Prof. T. N. Guru Row
;
_publ_contact_author_phone       '(91) 80 2293 2796'
_publ_section_title
;
 Crystal Chemistry of the Noncentrosymmetric Eulytites: A3Bi(XO4)3 (X = V,
 A = Pb; X = P, A = Ca, Cd, Sr, Pb)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10013
_journal_page_last               10021
_journal_paper_doi               10.1021/ic101316u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Bi Cd3 O12 P3'
_chemical_formula_weight         831.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8611(3)
_cell_length_b                   9.8611(3)
_cell_length_c                   9.8611(3)
_cell_measurement_reflns_used    742
_cell_measurement_temperature    115(1)
_cell_measurement_theta_max      29.1990
_cell_measurement_theta_min      2.9154
_cell_volume                     958.91(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(1)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Xcalibur, Eos, Mova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            980
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         5.06
_exptl_absorpt_coefficient_mu    25.429
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_correction_T_min  0.5362
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'analytical from crystal shape'
_exptl_crystal_colour            ' WHITE'
_exptl_crystal_density_diffrn    5.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' IRREGULAR'
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+9.5059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                186
_reflns_number_total             196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101316u_si_002_2.cif
_cod_data_source_block           Cd3BiP3O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        958.92(5)
_cod_database_code               4316933