Polymorphic structures and properties of lead chromium phosphate Pb3Cr2(PO4)4
Mao, Shaoyu; Mao, Yanping; Batchelor, Raymond J.; Guo, Haiyan; Ye, Zuo-Guang; Xie, Zhaoxiong; Zheng, Lansun; Journal of Materials Chemistry 19 (2009) 6034–; doi:10.1039/b904277f

data_7201061
_publ_section_title
;
 Polymorphic structures and properties of lead chromium phosphate
 Pb3Cr2(PO4)4
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              6034
_journal_paper_doi               10.1039/b904277f
_journal_volume                  19
_journal_year                    2009
_chemical_formula_sum            'Cr2 O16 P4 Pb3'
_chemical_formula_weight         1105.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9455(13)
_cell_length_b                   8.9455(13)
_cell_length_c                   16.510(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      20
_cell_volume                     1321.2(4)
_computing_cell_refinement       'NRCVAX (Gabe, 1989)'
_computing_data_collection       'NRCVAX (Gabe, 1989)'
_computing_data_reduction        'NRCVAX (Gabe, 1989)'
_computing_molecular_graphics    'DIAMOND2.1a(Brandenburg, 1996-2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Enraf-Nonius
_diffrn_measurement_method       theta-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1063
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_time  1hour
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    40.274
_exptl_absorpt_correction_T_max  0.2945
_exptl_absorpt_correction_T_min  0.1265
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'NRCVAX (Gabe, 1989)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.020
_refine_diff_density_min         -3.677
_refine_diff_density_rms         0.800
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.68(6)
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1538P)^2^+8.0513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                909
_reflns_number_total             1063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904277f.txt
_cod_data_source_block           p41212
_cod_database_code               7201061