Synthesis, structure and characterization of three new Mg-containing phosphates with deep-UV cut-off edges
Qian, Zhen; Wu, Hongping; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; New Journal of Chemistry 44 (2020) 6771–6777; doi:10.1039/C9NJ06311K

data_7059402
_publ_section_title
;
 Synthesis, structure and characterization of three new Mg-containing
 phosphates with deep-UV cut-off edges
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6771
_journal_page_last               6777
_journal_paper_doi               10.1039/C9NJ06311K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'Li Mg O P'
_chemical_formula_weight         78.22
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-11-20 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.307(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5941(13)
_cell_length_b                   8.419(2)
_cell_length_c                   8.950(3)
_cell_measurement_temperature    296(2)
_cell_volume                     342.53(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2123
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.712
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             152
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.053(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   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0372P)^2^+0.3946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                726
_reflns_number_total             833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj06311k2.cif
_cod_data_source_block           yhw2016061102_0m
_cod_depositor_comments
;Adding full bibliography for 7059402--7059404.cif.

 Adding full bibliography for 7059402--7059404.cif.
;
_cod_database_code               7059402