A(2+) Cation Control of Chiral Domain Formation in A(TiO)Cu4(PO4)4 (A = Ba, Sr).
Kimura, Kenta; Sera, Masakazu; Kimura, Tsuyoshi; Inorganic chemistry 55 (2016) 1002–1004; doi:10.1021/acs.inorgchem.5b02622

data_4344751
_publ_section_title
;
 A(2+) Cation Control of Chiral Domain Formation in A(TiO)Cu4(PO4)4 (A =
 Ba, Sr).
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1002
_journal_page_last               1004
_journal_paper_doi               10.1021/acs.inorgchem.5b02622
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'Ba Cu4 O17 P4 Ti '
_chemical_formula_sum            'Ba Cu4 O17 P4 Ti'
_chemical_formula_weight         835.30
_space_group_IT_number           90
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      90
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.6028(5)
_cell_length_b                   9.6028(5)
_cell_length_c                   7.1209(5)
_cell_measurement_reflns_used    1956
_cell_measurement_temperature    294.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     656.65(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      294.1
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5094
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    10.484
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'REQAB; Jacobson, R. (1998) Private communication to the Rigaku Corporation'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             780.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.51
_refine_diff_density_min         -3.66
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  281 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_number_parameters     44
_refine_ls_number_reflns         689
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                688
_reflns_number_total             769
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5b02622_si_002.cif
_cod_data_source_block           '___BTCuPOs03s01-L_151016_2'
_cod_original_formula_sum        'Ba Cu4 O17 P4 Ti '
_cod_database_code               4344751