#------------------------------------------------------------------------------
#$Date: 2021-04-26 10:10:42 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/20/1562070.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_1562070
loop_
_publ_author_name
'Lee, Kathleen'
'Synnestvedt, Sarah'
'Bellard, Maverick'
'Kovnir, Kirill'
_publ_section_title
;
 GeP and (Ge1−Sn )(P1−Ge ) (x≈0.12, y≈0.05):
 Synthesis, structure, and properties of two-dimensional layered tetrel
 phosphides
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              62
_journal_page_last               70
_journal_paper_doi               10.1016/j.jssc.2014.04.021
_journal_volume                  224
_journal_year                    2015
_chemical_formula_sum            'Ge P'
_chemical_formula_weight         103.56
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.239(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.1948(7)
_cell_length_b                   3.6337(2)
_cell_length_c                   9.1941(4)
_cell_measurement_temperature    90(2)
_cell_volume                     497.90(4)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4924
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    18.775
_exptl_absorpt_correction_T_max  0.8345
_exptl_absorpt_correction_T_min  0.1650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0167
_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/[σ²(Fo²)+(0.0243P)²+0.2662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                953
_reflns_number_total             1018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-224-62.cif
_cod_data_source_block           GeP
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1562070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.069971(16) 0.0000 0.09338(3) 0.00403(6) Uani 1 2 d S . .
Ge2 Ge 0.627144(17) 0.0000 0.42764(3) 0.00416(6) Uani 1 2 d S . .
Ge3 Ge 0.747773(17) 0.0000 0.28610(3) 0.00414(6) Uani 1 2 d S . .
P4 P 0.65278(4) 0.0000 0.68738(7) 0.00478(11) Uani 1 2 d S . .
P5 P 0.65959(4) 0.0000 0.04701(7) 0.00457(11) Uani 1 2 d S . .
P6 P 0.03478(4) 0.0000 0.33487(7) 0.00475(11) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.00409(12) 0.00439(11) 0.00281(12) 0.000 -0.00129(9) 0.000
Ge2 0.00464(12) 0.00448(11) 0.00284(12) 0.000 -0.00056(9) 0.000
Ge3 0.00423(12) 0.00443(11) 0.00313(11) 0.000 -0.00085(8) 0.000
P4 0.0052(3) 0.0047(2) 0.0037(3) 0.000 -0.0007(2) 0.000
P5 0.0054(3) 0.0049(2) 0.0031(3) 0.000 -0.0001(2) 0.000
P6 0.0050(3) 0.0049(2) 0.0040(3) 0.000 0.0000(2) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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
P5 Ge1 P5 100.76(3) 3_455 3_445
P5 Ge1 P6 114.251(18) 3_455 .
P5 Ge1 P6 114.251(18) 3_445 .
P5 Ge1 Ge1 108.960(18) 3_455 5
P5 Ge1 Ge1 108.960(18) 3_445 5
P6 Ge1 Ge1 109.27(2) . 5
P4 Ge2 P6 109.784(18) . 3_545
P4 Ge2 P6 109.784(18) . 3
P6 Ge2 P6 101.16(3) 3_545 3
P4 Ge2 Ge3 123.31(2) . .
P6 Ge2 Ge3 105.255(17) 3_545 .
P6 Ge2 Ge3 105.255(17) 3 .
P5 Ge3 P4 109.690(19) . 7_656
P5 Ge3 P4 109.690(19) . 7_646
P4 Ge3 P4 101.55(3) 7_656 7_646
P5 Ge3 Ge2 98.538(19) . .
P4 Ge3 Ge2 118.630(16) 7_656 .
P4 Ge3 Ge2 118.630(16) 7_646 .
Ge2 P4 Ge3 94.69(2) . 7_656
Ge2 P4 Ge3 94.69(2) . 7_646
Ge3 P4 Ge3 101.55(3) 7_656 7_646
Ge3 P5 Ge1 94.31(2) . 3_545
Ge3 P5 Ge1 94.31(2) . 3
Ge1 P5 Ge1 100.76(3) 3_545 3
Ge2 P6 Ge2 101.15(3) 3_455 3_445
Ge2 P6 Ge1 96.401(19) 3_455 .
Ge2 P6 Ge1 96.401(19) 3_445 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 P5 2.3587(4) 3_455
Ge1 P5 2.3587(4) 3_445
Ge1 P6 2.3829(7) .
Ge1 Ge1 2.4590(5) 5
Ge2 P4 2.3435(7) .
Ge2 P6 2.3519(4) 3_545
Ge2 P6 2.3519(4) 3
Ge2 Ge3 2.4460(4) .
Ge3 P5 2.3409(7) .
Ge3 P4 2.3453(4) 7_656
Ge3 P4 2.3453(4) 7_646
P4 Ge3 2.3453(4) 7_656
P4 Ge3 2.3453(4) 7_646
P5 Ge1 2.3586(4) 3_545
P5 Ge1 2.3586(4) 3
P6 Ge2 2.3520(4) 3_455
P6 Ge2 2.3520(4) 3_445
