(H 3 O)Ca 2 Zn 3.5 (PO 4 ) 4 and Ba 2 Cd 3 (PO 4 ) 2 (HPO 4 ) 2 : Syntheses, crystal structures and characterizations of two mixed metal phosphates
Chang, Tong-Ying; Hu, Chun-Li; Yan, Dong; Mao, Jiang-Gao; Journal of Solid State Chemistry 251 (2017) 19–25; doi:10.1016/j.jssc.2017.04.008

data_1560431
_publ_section_title
;
 (H 3 O)Ca 2 Zn 3.5 (PO 4 ) 4 and Ba 2 Cd 3 (PO 4 ) 2 (HPO 4 ) 2 :
 Syntheses, crystal structures and characterizations of two mixed metal
 phosphates
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              19
_journal_page_last               25
_journal_paper_doi               10.1016/j.jssc.2017.04.008
_journal_volume                  251
_journal_year                    2017
_chemical_formula_sum            'Ca2 H3 O17 P4 Zn3.5'
_chemical_formula_weight         707.86
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'
_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            8
_cell_length_a                   16.7319(5)
_cell_length_b                   16.7319(5)
_cell_length_c                   10.0975(3)
_cell_measurement_reflns_used    12054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3970
_cell_measurement_theta_min      3.8200
_cell_volume                     2826.86(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23654
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    7.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44284
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+1.9830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                2834
_reflns_number_total             3011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-251-19.cif
_cod_data_source_block           a
_cod_original_formula_sum        ' Ca2 H3 O17 P4 Zn3.50'
_cod_database_code               1560431