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_7201060
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 116.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9342(18)
_cell_length_b                   8.9680(18)
_cell_length_c                   9.2495(18)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      21.5
_cell_volume                     661.8(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    0.0269
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1242
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_time  1hour
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    40.196
_exptl_absorpt_correction_T_max  0.3518
_exptl_absorpt_correction_T_min  0.2624
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'NRCVAX (Gabe, 1989)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         5.559
_refine_diff_density_min         -4.646
_refine_diff_density_rms         0.791
_refine_ls_extinction_coef       0.0042(8)
_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   1.441
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.441
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0595
_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^)+(0.1006P)^2^+3.0587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                1091
_reflns_number_total             1242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904277f.txt
_cod_data_source_block           p21c
_cod_original_cell_volume        661.9(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7201060