Imido-P(v) trianion supported enantiopure neutral tetrahedral Pd(ii) cages.
Rajasekar, Prabhakaran; Pandey, Swechchha; Paithankar, Harshad; Chugh, Jeetender; Steiner, Alexander; Boomishankar, Ramamoorthy; Chemical communications (Cambridge, England) 54 (2018) 1873–1876; doi:10.1039/c8cc00207j

data_7121182
_publ_section_title
;
 Imido-P(v) trianion supported enantiopure neutral tetrahedral Pd(ii)
 cages.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1873
_journal_page_last               1876
_journal_paper_doi               10.1039/c8cc00207j
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C24 H30 N3 O P'
_chemical_formula_weight         407.48
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-18 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
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_cell_length_c                   12.997(3)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.48
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.1586
_diffrn_reflns_av_unetI/netI     0.1517
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30848
_diffrn_reflns_point_group_measured_fraction_full 0.887
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_diffrn_reflns_theta_max         28.456
_diffrn_reflns_theta_min         1.926
_exptl_absorpt_coefficient_mu    0.142
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    none
_exptl_crystal_description       rod
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.2
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_exptl_crystal_size_min          0.07
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_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 830 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(14)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4834
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0655
_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^)+(0.1287P)^2^+0.5833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1966
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.773
_reflns_Friedel_fraction_max     0.713
_reflns_number_gt                2933
_reflns_number_total             4834
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {a4911fef-9db7-4cd2-963b-c6f76585a220}
_cod_data_source_file            c8cc00207j2.cif
_cod_data_source_block           SS_a
_cod_depositor_comments
'Adding full bibliography for 7121182--7121185.cif.'
_cod_original_cell_volume        1677.8(9)
_cod_database_code               7121182
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56967
_publcif_funding_html
;
;