#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:32:18 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/30/4003029.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_4003029
loop_
_publ_author_name
'Owens-Baird, Bryan'
'Xu, Junyuan'
'Petrovykh, Dmitri Y.'
'Bondarchuk, Oleksandr'
'Ziouani, Yasmine'
'González-Ballesteros, Noelia'
'Yox, Philip'
'Sapountzi, Foteini M.'
'Niemantsverdriet, Hans'
'Kolen’ko, Yury V.'
'Kovnir, Kirill'
_publ_section_title
;
 NiP2: A Story of Two Divergent Polymorphic Multifunctional Materials
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3407
_journal_paper_doi               10.1021/acs.chemmater.9b00565
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'Ni P2'
_chemical_formula_weight         120.65
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.44750(10)
_cell_length_b                   5.44750(10)
_cell_length_c                   5.44750(10)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.118
_cell_measurement_theta_min      12.953
_cell_volume                     161.656(5)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex3 (2016.9) (Bruker, 2016)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon100 CMOS'
_diffrn_measurement_method       'profile scans from /w and /p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1012
_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         30.071
_diffrn_reflns_theta_min         6.488
_diffrn_source                   Micro-source
_exptl_absorpt_coefficient_mu    13.337
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    4.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         82
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0189
_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)+0.4050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                74
_reflns_number_total             82
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b00565_si_002.cif
_cod_data_source_block           redo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        161.656(9)
_cod_database_code               4003029
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
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
Ni2 Ni 1.0000 0.0000 0.0000 0.0023(3) Uani 1 6 d S T P
P3 P 0.88454(10) 0.38454(10) 0.11546(10) 0.0028(3) Uani 1 3 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
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
P3 Ni2 P3 85.619(9) . 16_755
P3 Ni2 P3 94.381(9) . 4
P3 Ni2 P3 180.0 16_755 4
P3 Ni2 P3 94.380(9) . 3_745
P3 Ni2 P3 85.620(9) 16_755 3_745
P3 Ni2 P3 94.380(9) 4 3_745
P3 Ni2 P3 85.620(9) . 15_565
P3 Ni2 P3 94.380(9) 16_755 15_565
P3 Ni2 P3 85.620(9) 4 15_565
P3 Ni2 P3 180.0 3_745 15_565
P3 Ni2 P3 180.0 . 13_755
P3 Ni2 P3 94.380(9) 16_755 13_755
P3 Ni2 P3 85.620(9) 4 13_755
P3 Ni2 P3 85.620(9) 3_745 13_755
P3 Ni2 P3 94.380(9) 15_565 13_755
P3 P3 Ni2 102.26(2) 13_765 3_755
P3 P3 Ni2 102.26(2) 13_765 .
Ni2 P3 Ni2 115.619(17) 3_755 .
P3 P3 Ni2 102.26(2) 13_765 4_455
Ni2 P3 Ni2 115.619(17) 3_755 4_455
Ni2 P3 Ni2 115.619(17) . 4_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni2 P3 2.2758(2) .
Ni2 P3 2.2758(2) 16_755
Ni2 P3 2.2758(2) 4
Ni2 P3 2.2758(2) 3_745
Ni2 P3 2.2758(2) 15_565
Ni2 P3 2.2758(2) 13_755
P3 P3 2.179(2) 13_765
P3 Ni2 2.2758(2) 3_755
P3 Ni2 2.2758(2) 4_455
