Reactivity studies of an imine-functionalised phosphaalkene; unusual electrostatic and supramolecular stabilisation of a σ<sup>2</sup>λ<sup>3</sup>-phosphorus motif via hydrogen bonding.
Morales Salazar, Daniel; Gupta, Arvind Kumar; Orthaber, Andreas; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10404–10409; doi:10.1039/c8dt01607k

data_7046305
_publ_section_title
;
 Reactivity studies of an imine-functionalised phosphaalkene; unusual
 electrostatic and supramolecular stabilisation of a
 \s<sup>2</sup>\l<sup>3</sup>-phosphorus motif via hydrogen bonding.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10404
_journal_page_last               10409
_journal_paper_doi               10.1039/c8dt01607k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C9 H17 Cl N2'
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-07 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5980(17)
_cell_length_b                   9.2935(14)
_cell_length_c                   9.4641(14)
_cell_measurement_reflns_used    1237
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.81
_cell_volume                     1020.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6867
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_min         2.809
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABA
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       prism
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_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(6)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1794
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_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0373P)^2^+1.2467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.836
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_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                1555
_reflns_number_total             1794
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1_b
_cod_depositor_comments
'Adding full bibliography for 7046305--7046310.cif.'
_cod_database_code               7046305
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49719