Nontrigonal constraint enhances 1,2-addition reactivity of phosphazenes.
Lin, Yi-Chun; Gilhula, James C.; Radosevich, Alexander T.; Chemical science 9 (2018) 4338–4347; doi:10.1039/c8sc00929e

data_1549224
_publ_section_title
;
 Nontrigonal constraint enhances 1,2-addition reactivity of phosphazenes.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4338
_journal_page_last               4347
_journal_paper_doi               10.1039/c8sc00929e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C26 H33 N2 O2 P'
_chemical_formula_weight         436.51
_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   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-02-27 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.539(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.587(2)
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_cell_length_c                   16.430(5)
_cell_measurement_reflns_used    4676
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.275
_cell_measurement_theta_min      2.305
_cell_volume                     2460.9(12)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11025
_diffrn_reflns_point_group_measured_fraction_full 0.980
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_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.704
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.243577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS was used for absorption correction. R(int) was 0.0676 before and 0.0089 after correction. The Ratio of minimum to maximum transmission is 0.2436. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       rod
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
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_refine_diff_density_min         -0.254
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0744P)^2^+1.1894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3628
_reflns_number_total             4251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00929e2.cif
_cod_data_source_block           7_1821118
_cod_depositor_comments
'Adding full bibliography for 1549222--1549228.cif.'
_cod_database_code               1549224
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              13280
_shelx_hkl_checksum              14841