NiP2: A Story of Two Divergent Polymorphic Multifunctional Materials
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; Chemistry of Materials 31 (2019) 3407–; doi:10.1021/acs.chemmater.9b00565

data_4003030
_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      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.628(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3742(3)
_cell_length_b                   5.6156(3)
_cell_length_c                   5.6288(3)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.385
_cell_measurement_theta_min      5.17
_cell_volume                     175.139(16)
_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  0.0617
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5128
_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         36.385
_diffrn_reflns_theta_min         5.169
_diffrn_source                   Micro-source
_exptl_absorpt_coefficient_mu    12.310
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    4.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.923
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.117(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0114P)^2^+0.0482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                415
_reflns_number_total             425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b00565_si_003.cif
_cod_data_source_block           PY_209_NiP2less_0m
_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        175.140(16)
_cod_database_code               4003030
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              32909
_shelx_hkl_checksum              61015