Stabilization of the Dinitrogen Analogue, Phosphorus Nitride.
Martinez, Jorge L.; Lutz, Sean A.; Beagan, Daniel M.; Gao, Xinfeng; Pink, Maren; Chen, Chun-Hsing; Carta, Veronica; Moënne-Loccoz, Pierre; Smith, Jeremy M.; ACS central science 6 (2020) 1572–1577; doi:10.1021/acscentsci.0c00944

data_4517996
_publ_section_title
;
 Stabilization of the Dinitrogen Analogue, Phosphorus Nitride.
;
_journal_issue                   9
_journal_name_full               'ACS central science'
_journal_page_first              1572
_journal_page_last               1577
_journal_paper_doi               10.1021/acscentsci.0c00944
_journal_volume                  6
_journal_year                    2020
_chemical_formula_moiety         'C52 H99 B1 Fe1 Mo1 N11 O1.00 P1 Si3'
_chemical_formula_sum            'C52 H99 B Fe Mo N11 O P Si3'
_chemical_formula_weight         1172.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-08-18
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_cell_angle_alpha                71.492(2)
_cell_angle_beta                 78.041(2)
_cell_angle_gamma                81.087(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1184(6)
_cell_length_b                   15.4620(8)
_cell_length_c                   21.5377(10)
_cell_measurement_reflns_used    5511
_cell_measurement_temperature    173
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2
_cell_volume                     3111.5(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35770
_diffrn_reflns_theta_full        25.113
_diffrn_reflns_theta_max         25.113
_diffrn_reflns_theta_min         1.395
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.46
_refine_diff_density_min         -2.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9710
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         10940
_refine_ls_number_restraints     343
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.0291526
_refine_ls_shift/su_mean         0.0016768
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ +20.60P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2009
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.2009
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                6528
_reflns_number_total             10988
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1333
_oxford_refine_ls_scale          0.11865(6)
_oxford_reflns_number_all        10940
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'mo_17099_0m in P-1'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4517996--4518010.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C52 H99 B1 Fe1 Mo1 N11 O1.00 P1 Si3'
_cod_database_code               4517996