Puzzling Polymorphism of Layered Ba(CoPO4)2
Rénald David; Houria Kabbour; Alain Pautrat; Olivier Mentré; Inorganic Chemistry 52 (2013) 8732–8737; doi:10.1021/ic4009027

data_4335567
_publ_contact_author_address
;
UCCS, UMR CNRS 8181
Ecole de Chimie de Lille (bat C7)
Villeneuve d'Ascq
France
;
_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
;
 Puzzling Polymorphism of Layered Ba(CoPO4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8732
_journal_page_last               8737
_journal_paper_doi               10.1021/ic4009027
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba Co2 O8 P2'
_chemical_formula_weight         445.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.7370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2110(3)
_cell_length_b                   5.0040(2)
_cell_length_c                   8.0851(3)
_cell_measurement_temperature    293
_cell_volume                     372.23(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2700
_diffrn_reflns_theta_full        31.4
_diffrn_reflns_theta_max         31.4
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    10.074
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.9703
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.74
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.99
_refine_ls_goodness_of_fit_ref   2.17
_refine_ls_number_constraints    0
_refine_ls_number_parameters     62
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.0379
_refine_ls_shift/su_mean         0.0092
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                2171
_reflns_number_total             2695
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic4009027_si_001.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Ba1 Co2 O8 P2'
_cod_database_code               4335567
_cod_database_fobs_code          4335567