M2PO3N (M = Ca, Sr): ortho-Oxonitridophosphates with β-K2SO4 Structure Type.
Marchuk, Alexey; Schultz, Peter; Hoch, Constantin; Oeckler, Oliver; Schnick, Wolfgang; Inorganic chemistry 55 (2016) 974–982; doi:10.1021/acs.inorgchem.5b02647

data_4344555
_publ_section_title
;
 M2PO3N (M = Ca, Sr): ortho-Oxonitridophosphates with \b-K2SO4 Structure
 Type.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              974
_journal_page_last               982
_journal_paper_doi               10.1021/acs.inorgchem.5b02647
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'Ca2 N O3 P'
_chemical_formula_weight         173.14
_chemical_name_systematic
;
 ?
;
_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-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7954(3)
_cell_length_b                   5.4395(3)
_cell_length_c                   9.4167(5)
_cell_measurement_temperature    293(2)
_cell_volume                     348.07(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9141
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.958
_diffrn_reflns_theta_min         3.698
_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Platon
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.304
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.007(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   1.112
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.6625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                525
_reflns_number_total             560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02647_si_002.cif
_cod_data_source_block           Ca2PO3N_average_structure
_cod_database_code               4344555
_shelxl_version_number           2014-3
_shelx_res_checksum              25616
_shelx_hkl_checksum              80916