#------------------------------------------------------------------------------
#$Date: 2023-01-05 18:31:20 +0200 (Thu, 05 Jan 2023) $
#$Revision: 280126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568223.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568223
loop_
_publ_author_name
'Chen, Jindong'
'Wu, Qingchen'
'Tian, Haotian'
'Jiang, Xiaotian'
'Xu, Feng'
'Zhao, Xin'
'Lin, Zheshuai'
'Luo, Min'
'Ye, Ning'
_publ_section_title
;
 Uncovering a Vital Band Gap Mechanism of Pnictides.
;
_journal_issue                   14
_journal_name_full
'Advanced science (Weinheim, Baden-Wurttemberg, Germany)'
_journal_page_first              e2105787
_journal_paper_doi               10.1002/advs.202105787
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         '0.25(Mg4 P8 Si4)'
_chemical_formula_sum            'Mg P2 Si'
_chemical_formula_weight         114.34
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2022-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7156(5)
_cell_length_b                   5.7156(5)
_cell_length_c                   10.074(2)
_cell_measurement_reflns_used    339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.7490
_cell_measurement_theta_min      7.2490
_cell_volume                     329.10(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3414
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            395
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        53.595
_diffrn_reflns_theta_max         60.122
_diffrn_reflns_theta_min         7.754
_exptl_absorpt_coefficient_mu    9.737
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.20042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_description       block
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0328
_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/[σ²(Fo²)+(0.0538P)²+0.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.600
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                172
_reflns_number_total             175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            advs3672-sup-0002-suppmat.cif
_cod_data_source_block           1
_cod_original_cell_volume        329.11(10)
_cod_database_code               1568223
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.499
_shelx_estimated_absorpt_t_min   0.353
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9(5)
 0.1(5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.750000 0.2929(3) 0.375000 0.0080(5) Uani 1 2 d S T P . .
Si02 Si 0.500000 0.500000 0.500000 0.0068(6) Uani 1 4 d S T P . .
Mg03 Mg 0.500000 0.000000 0.250000 0.0124(8) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1475 0.1378 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2489 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Si02 P001 Si02 116.29(6) 5_655 .
Si02 P001 Mg03 115.381(16) . 5_655
Si02 P001 Mg03 105.562(10) 5_655 5_655
Si02 P001 Mg03 115.381(16) 5_655 .
Si02 P001 Mg03 105.562(10) . .
Mg03 P001 Mg03 97.36(5) . 5_655
P001 Si02 P001 111.67(3) 4_656 3_566
P001 Si02 P001 111.67(3) 2_665 .
P001 Si02 P001 108.384(15) 3_566 .
P001 Si02 P001 108.384(15) 4_656 2_665
P001 Si02 P001 108.384(14) 4_656 .
P001 Si02 P001 108.384(15) 3_566 2_665
P001 Mg03 P001 120.45(3) . 2_655
P001 Mg03 P001 104.276(12) 2_655 11
P001 Mg03 P001 104.276(13) . 11
P001 Mg03 P001 104.276(12) . 12_545
P001 Mg03 P001 120.45(3) 12_545 11
P001 Mg03 P001 104.276(12) 2_655 12_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P001 Si02 2.2424(8) 5_655
P001 Si02 2.2424(8) .
P001 Mg03 2.5359(10) .
P001 Mg03 2.5359(10) 5_655
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9(5)
2 0.1(5)
