K3MoPO7: the first molybdenum phosphate with edge-sharing MoO6 octahedra and PO4 tetrahedra
Luo, Siyang; Kang, Lei; Lin, Zheshuai; Chen, Chuangtian; RSC Advances 4 (2014) 27122–; doi:10.1039/c4ra03612c

data_7216768
_publ_section_title
;
 K3MoPO7: the first molybdenum phosphate with edge-sharing MoO6 octahedra
 and PO4 tetrahedra
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              27122
_journal_paper_doi               10.1039/c4ra03612c
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'K6 Mo2 O14 P2'
_chemical_formula_weight         712.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.990(3)
_cell_length_b                   5.8600(12)
_cell_length_c                   9.6157(19)
_cell_measurement_temperature    293(2)
_cell_volume                     732.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5379
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    3.706
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8288
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    3.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.894
_refine_diff_density_min         -2.697
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+5.7958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                1457
_reflns_number_total             1545
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra03612c1.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7216768