Cyclo-oligomerization of isocyanates with Na(PH2) or Na(OCP) as “P−” anion sources
Heift, Dominikus; Benkő, Zoltán; Grützmacher, Hansjörg; Jupp, Andrew R.; Goicoechea, Jose M.; Chem. Sci. 6 (2015) 4017–; doi:10.1039/C5SC00963D

data_1519640
_publ_section_title
;
 Cyclo-oligomerization of isocyanates with Na(PH2) or Na(OCP) as
 &#x201C;P&#x2212;&#x201D; anion sources
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4017
_journal_paper_doi               10.1039/C5SC00963D
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C34 H50 N2 Na1 O4 P1'
_chemical_formula_sum            'C34 H50 N2 Na O4 P'
_chemical_formula_weight         604.72
_chemical_name_systematic        'sodium 1,4,2-diazaphospholidine-3,5-dionide'
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-02-10 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.939
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_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
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_computing_structure_solution    'Olex 2'
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_diffrn_measured_fraction_theta_max 0.909
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.694
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_exptl_absorpt_coefficient_mu    0.128
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_exptl_absorpt_correction_T_min  0.99172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
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_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^)+(0.0396P)^2^+1.5461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5941
_reflns_number_total             9890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc00963d2.cif
_cod_data_source_block           becker2
_cod_depositor_comments
'Adding full bibliography for 1519640--1519644.cif.'
_cod_original_cell_volume        3505.42(18)
_cod_original_formula_sum        'C34 H50 N2 Na1 O4 P1'
_cod_database_code               1519640
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2014/6
_shelx_res_checksum              45341