Modulation of perovskite-related frameworks induced by alkaline earth metals in phosphate fluorides A2MPO4F (A = K, Rb; M = Ba, Ca)
Chai, Kun; Cheng, Shichao; Li, Hongyi; Dai, Bin; New Journal of Chemistry 43 (2019) 7839–; doi:10.1039/C9NJ01051C

data_7058369
_publ_section_title
;
 Modulation of perovskite-related frameworks induced by alkaline earth
 metals in phosphate fluorides A2MPO4F (A = K, Rb; M = Ba, Ca)
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7839
_journal_paper_doi               10.1039/C9NJ01051C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'Ca F K2 O4 P'
_chemical_formula_weight         232.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.661(3)
_cell_length_b                   5.8589(16)
_cell_length_c                   7.325(2)
_cell_measurement_reflns_used    10680
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      3.21
_cell_volume                     543.4(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2849
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         3.213
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.931
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.839
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.008(2)
_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   1.247
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+14.3729P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                650
_reflns_number_total             695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01051c2.cif
_cod_data_source_block           3333
_cod_depositor_comments
'Adding full bibliography for 7058369--7058370.cif.'
_cod_database_code               7058369
_shelxl_version_number           2013-2
_shelx_res_checksum              613